(2S,4R)-1-[(2S)-2-[7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C57H72FN13O5S — CID 162669709

IUPAC(2S,4R)-1-[(2S)-2-[7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCN2CCN(c3ccc(Nc4cc5c(N6CCC(CO)CC6)nc(Nc6ccc(F)cc6)nc5cn4)nc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C57H72FN13O5S/c1-37-51(77-36-62-37)40-12-10-38(11-13-40)31-61-54(75)47-29-44(73)34-71(47)55(76)52(57(2,3)4)66-50(74)9-7-5-6-8-22-68-25-27-69(28-26-68)43-18-19-48(59-32-43)65-49-30-45-46(33-60-49)64-56(63-42-16-14-41(58)15-17-42)67-53(45)70-23-20-39(35-72)21-24-70/h10-19,30,32-33,36,39,44,47,52,72-73H,5-9,20-29,31,34-35H2,1-4H3,(H,61,75)(H,66,74)(H,59,60,65)(H,63,64,67)/t44-,47+,52-/m1/s1
InChIKeyLCTCXOPSLJEXKE-FEDPBZRBSA-N
MW1070.35 g/mol
LogP7.57
Rot. Bonds20

About (2S,4R)-1-[(2S)-2-[7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162669709) has the molecular formula C57H72FN13O5S and a molecular weight of 1070.35 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID162669709
Molecular FormulaC57H72FN13O5S
Molecular Weight1070.35 g/mol
Exact Mass1069.55
IUPAC Name(2S,4R)-1-[(2S)-2-[7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCN2CCN(c3ccc(Nc4cc5c(N6CCC(CO)CC6)nc(Nc6ccc(F)cc6)nc5cn4)nc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C57H72FN13O5S/c1-37-51(77-36-62-37)40-12-10-38(11-13-40)31-61-54(75)47-29-44(73)34-71(47)55(76)52(57(2,3)4)66-50(74)9-7-5-6-8-22-68-25-27-69(28-26-68)43-18-19-48(59-32-43)65-49-30-45-46(33-60-49)64-56(63-42-16-14-41(58)15-17-42)67-53(45)70-23-20-39(35-72)21-24-70/h10-19,30,32-33,36,39,44,47,52,72-73H,5-9,20-29,31,34-35H2,1-4H3,(H,61,75)(H,66,74)(H,59,60,65)(H,63,64,67)/t44-,47+,52-/m1/s1
InChIKeyLCTCXOPSLJEXKE-FEDPBZRBSA-N
XLogP7.57
TPSA217.20 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001070.35
LogP ≤ 57.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(2S)-2-[7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162669709) is (2S,4R)-1-[(2S)-2-[7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCN2CCN(c3ccc(Nc4cc5c(N6CCC(CO)CC6)nc(Nc6ccc(F)cc6)nc5cn4)nc3)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is LCTCXOPSLJEXKE-FEDPBZRBSA-N. The full InChI is InChI=1S/C57H72FN13O5S/c1-37-51(77-36-62-37)40-12-10-38(11-13-40)31-61-54(75)47-29-44(73)34-71(47)55(76)52(57(2,3)4)66-50(74)9-7-5-6-8-22-68-25-27-69(28-26-68)43-18-19-48(59-32-43)65-49-30-45-46(33-60-49)64-56(63-42-16-14-41(58)15-17-42)67-53(45)70-23-20-39(35-72)21-24-70/h10-19,30,32-33,36,39,44,47,52,72-73H,5-9,20-29,31,34-35H2,1-4H3,(H,61,75)(H,66,74)(H,59,60,65)(H,63,64,67)/t44-,47+,52-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1070.35 g/mol, XLogP of 7.57, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[7-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162669709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).