4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-N-[(2S,7S)-8-[(2S,4R)-2-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-7-[(1-fluorocyclopropanecarbonyl)amino]-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3,6,6-tetramethyl-1,8-dioxooctan-2-yl]piperidine-1-carboxamide

C103H116FN23O11S2 — CID 155405118

IUPAC4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-N-[(2S,7S)-8-[(2S,4R)-2-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-7-[(1-fluorocyclopropanecarbonyl)amino]-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3,6,6-tetramethyl-1,8-dioxooctan-2-yl]piperidine-1-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)N2CCC(c3cnc(N4C5CCC4CN(c4cc(-c6ccccc6O)nnc4N)C5)nc3)CC2)C(C)(C)CCC(C)(C)[C@H](NC(=O)C2(F)CC2)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3-c3ccc4cn[nH]c4c3)cc2OCCc2ccc(CN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)cc1
InChIInChI=1S/C103H116FN23O11S2/c1-60-88(139-58-111-60)65-20-18-62(19-21-65)48-107-94(132)82-44-73(128)57-126(82)97(135)91(115-100(137)123-35-28-64(29-36-123)70-50-109-99(110-51-70)127-71-26-27-72(127)55-124(54-71)81-47-79(118-120-93(81)106)76-11-7-9-13-85(76)131)102(4,5)32-31-101(2,3)90(114-98(136)103(104)33-34-103)96(134)125-56-74(129)45-83(125)95(133)108-49-69-25-23-67(89-87(112-59-140-89)66-22-24-68-52-113-116-77(68)42-66)43-86(69)138-41-30-61-14-16-63(17-15-61)53-121-37-39-122(40-38-121)80-46-78(117-119-92(80)105)75-10-6-8-12-84(75)130/h6-25,42-43,46-47,50-52,58-59,64,71-74,82-83,90-91,128-131H,26-41,44-45,48-49,53-57H2,1-5H3,(H2,105,119)(H2,106,120)(H,107,132)(H,108,133)(H,113,116)(H,114,136)(H,115,137)/t71?,72?,73-,74-,82+,83+,90-,91-/m1/s1
InChIKeyZSHCRNTUYCWRGJ-UPGKTDDUSA-N
MW1935.34 g/mol
LogP11.50
Rot. Bonds31

About 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-N-[(2S,7S)-8-[(2S,4R)-2-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-7-[(1-fluorocyclopropanecarbonyl)amino]-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3,6,6-tetramethyl-1,8-dioxooctan-2-yl]piperidine-1-carboxamide

4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-N-[(2S,7S)-8-[(2S,4R)-2-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-7-[(1-fluorocyclopropanecarbonyl)amino]-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3,6,6-tetramethyl-1,8-dioxooctan-2-yl]piperidine-1-carboxamide (PubChem CID 155405118) has the molecular formula C103H116FN23O11S2 and a molecular weight of 1935.34 g/mol. Its IUPAC name is 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-N-[(2S,7S)-8-[(2S,4R)-2-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-7-[(1-fluorocyclopropanecarbonyl)amino]-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3,6,6-tetramethyl-1,8-dioxooctan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-N-[(2S,7S)-8-[(2S,4R)-2-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-7-[(1-fluorocyclopropanecarbonyl)amino]-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3,6,6-tetramethyl-1,8-dioxooctan-2-yl]piperidine-1-carboxamide
PubChem CID155405118
Molecular FormulaC103H116FN23O11S2
Molecular Weight1935.34 g/mol
Exact Mass1933.87
IUPAC Name4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-N-[(2S,7S)-8-[(2S,4R)-2-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-7-[(1-fluorocyclopropanecarbonyl)amino]-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3,6,6-tetramethyl-1,8-dioxooctan-2-yl]piperidine-1-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)N2CCC(c3cnc(N4C5CCC4CN(c4cc(-c6ccccc6O)nnc4N)C5)nc3)CC2)C(C)(C)CCC(C)(C)[C@H](NC(=O)C2(F)CC2)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3-c3ccc4cn[nH]c4c3)cc2OCCc2ccc(CN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)cc1
InChIInChI=1S/C103H116FN23O11S2/c1-60-88(139-58-111-60)65-20-18-62(19-21-65)48-107-94(132)82-44-73(128)57-126(82)97(135)91(115-100(137)123-35-28-64(29-36-123)70-50-109-99(110-51-70)127-71-26-27-72(127)55-124(54-71)81-47-79(118-120-93(81)106)76-11-7-9-13-85(76)131)102(4,5)32-31-101(2,3)90(114-98(136)103(104)33-34-103)96(134)125-56-74(129)45-83(125)95(133)108-49-69-25-23-67(89-87(112-59-140-89)66-22-24-68-52-113-116-77(68)42-66)43-86(69)138-41-30-61-14-16-63(17-15-61)53-121-37-39-122(40-38-121)80-46-78(117-119-92(80)105)75-10-6-8-12-84(75)130/h6-25,42-43,46-47,50-52,58-59,64,71-74,82-83,90-91,128-131H,26-41,44-45,48-49,53-57H2,1-5H3,(H2,105,119)(H2,106,120)(H,107,132)(H,108,133)(H,113,116)(H,114,136)(H,115,137)/t71?,72?,73-,74-,82+,83+,90-,91-/m1/s1
InChIKeyZSHCRNTUYCWRGJ-UPGKTDDUSA-N
XLogP11.50
TPSA447.21 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds31
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001935.34
LogP ≤ 511.50
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Analyze 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-N-[(2S,7S)-8-[(2S,4R)-2-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-7-[(1-fluorocyclopropanecarbonyl)amino]-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3,6,6-tetramethyl-1,8-dioxooctan-2-yl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-N-[(2S,7S)-8-[(2S,4R)-2-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-7-[(1-fluorocyclopropanecarbonyl)amino]-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3,6,6-tetramethyl-1,8-dioxooctan-2-yl]piperidine-1-carboxamide?
The IUPAC name of 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-N-[(2S,7S)-8-[(2S,4R)-2-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-7-[(1-fluorocyclopropanecarbonyl)amino]-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3,6,6-tetramethyl-1,8-dioxooctan-2-yl]piperidine-1-carboxamide (CID 155405118) is 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-N-[(2S,7S)-8-[(2S,4R)-2-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-7-[(1-fluorocyclopropanecarbonyl)amino]-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3,6,6-tetramethyl-1,8-dioxooctan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-N-[(2S,7S)-8-[(2S,4R)-2-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-7-[(1-fluorocyclopropanecarbonyl)amino]-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3,6,6-tetramethyl-1,8-dioxooctan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-N-[(2S,7S)-8-[(2S,4R)-2-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-7-[(1-fluorocyclopropanecarbonyl)amino]-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3,6,6-tetramethyl-1,8-dioxooctan-2-yl]piperidine-1-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)N2CCC(c3cnc(N4C5CCC4CN(c4cc(-c6ccccc6O)nnc4N)C5)nc3)CC2)C(C)(C)CCC(C)(C)[C@H](NC(=O)C2(F)CC2)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3-c3ccc4cn[nH]c4c3)cc2OCCc2ccc(CN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)cc1.
What is the InChIKey of 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-N-[(2S,7S)-8-[(2S,4R)-2-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-7-[(1-fluorocyclopropanecarbonyl)amino]-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3,6,6-tetramethyl-1,8-dioxooctan-2-yl]piperidine-1-carboxamide?
The InChIKey is ZSHCRNTUYCWRGJ-UPGKTDDUSA-N. The full InChI is InChI=1S/C103H116FN23O11S2/c1-60-88(139-58-111-60)65-20-18-62(19-21-65)48-107-94(132)82-44-73(128)57-126(82)97(135)91(115-100(137)123-35-28-64(29-36-123)70-50-109-99(110-51-70)127-71-26-27-72(127)55-124(54-71)81-47-79(118-120-93(81)106)76-11-7-9-13-85(76)131)102(4,5)32-31-101(2,3)90(114-98(136)103(104)33-34-103)96(134)125-56-74(129)45-83(125)95(133)108-49-69-25-23-67(89-87(112-59-140-89)66-22-24-68-52-113-116-77(68)42-66)43-86(69)138-41-30-61-14-16-63(17-15-61)53-121-37-39-122(40-38-121)80-46-78(117-119-92(80)105)75-10-6-8-12-84(75)130/h6-25,42-43,46-47,50-52,58-59,64,71-74,82-83,90-91,128-131H,26-41,44-45,48-49,53-57H2,1-5H3,(H2,105,119)(H2,106,120)(H,107,132)(H,108,133)(H,113,116)(H,114,136)(H,115,137)/t71?,72?,73-,74-,82+,83+,90-,91-/m1/s1.
What are the key properties of 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-N-[(2S,7S)-8-[(2S,4R)-2-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-7-[(1-fluorocyclopropanecarbonyl)amino]-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3,6,6-tetramethyl-1,8-dioxooctan-2-yl]piperidine-1-carboxamide?
4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-N-[(2S,7S)-8-[(2S,4R)-2-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-7-[(1-fluorocyclopropanecarbonyl)amino]-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3,6,6-tetramethyl-1,8-dioxooctan-2-yl]piperidine-1-carboxamide has a molecular weight of 1935.34 g/mol, XLogP of 11.50, 31 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-N-[(2S,7S)-8-[(2S,4R)-2-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-7-[(1-fluorocyclopropanecarbonyl)amino]-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3,6,6-tetramethyl-1,8-dioxooctan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 155405118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).