3-[[1-[[2-[[1-[[2-[[6-(benzylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]phenyl]methyl]-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C90H88F6N24O6 — CID 162587102

IUPAC3-[[1-[[2-[[1-[[2-[[6-(benzylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]phenyl]methyl]-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(C)c(NC3=C4N=C(N5CCN(CC6CCOC6)CC5)N=CC4N(Cc4ccc(C(=O)Nc5ccc(OC)c(C(F)(F)F)c5)cc4NC4=C5N=C(N6C[C@H]7C[C@@H]6CN7C)N=CC5N(Cc5ccc(C(=O)Nc6cccc(C(C)(C)C#N)c6)cc5Nc5ncnc6cnc(NCc7ccccc7)nc56)C=N4)C=N3)c2)cc1C(F)(F)F
InChIInChI=1S/C90H88F6N24O6/c1-52-15-16-55(82(121)107-62-21-23-74(124-5)66(35-62)89(91,92)93)31-68(52)109-80-77-72(40-100-86(113-77)117-28-26-116(27-29-117)42-54-25-30-126-47-54)118(50-104-80)44-59-20-18-57(84(123)108-63-22-24-75(125-6)67(36-63)90(94,95)96)33-70(59)111-81-78-73(41-101-87(114-78)120-46-64-37-65(120)45-115(64)4)119(51-105-81)43-58-19-17-56(83(122)106-61-14-10-13-60(34-61)88(2,3)48-97)32-69(58)110-79-76-71(102-49-103-79)39-99-85(112-76)98-38-53-11-8-7-9-12-53/h7-24,31-36,39-41,49-51,54,64-65,72-73,109,111H,25-30,37-38,42-47H2,1-6H3,(H,106,122)(H,107,121)(H,108,123)(H,98,99,112)(H,102,103,110)/t54?,64-,65-,72?,73?/m1/s1
InChIKeyIYFVQHYXLKZULG-GEJJXHMESA-N
MW1715.84 g/mol
LogP13.61
Rot. Bonds24

About 3-[[1-[[2-[[1-[[2-[[6-(benzylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]phenyl]methyl]-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[[1-[[2-[[1-[[2-[[6-(benzylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]phenyl]methyl]-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 162587102) has the molecular formula C90H88F6N24O6 and a molecular weight of 1715.84 g/mol. Its IUPAC name is 3-[[1-[[2-[[1-[[2-[[6-(benzylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]phenyl]methyl]-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[1-[[2-[[1-[[2-[[6-(benzylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]phenyl]methyl]-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID162587102
Molecular FormulaC90H88F6N24O6
Molecular Weight1715.84 g/mol
Exact Mass1714.72
IUPAC Name3-[[1-[[2-[[1-[[2-[[6-(benzylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]phenyl]methyl]-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(C)c(NC3=C4N=C(N5CCN(CC6CCOC6)CC5)N=CC4N(Cc4ccc(C(=O)Nc5ccc(OC)c(C(F)(F)F)c5)cc4NC4=C5N=C(N6C[C@H]7C[C@@H]6CN7C)N=CC5N(Cc5ccc(C(=O)Nc6cccc(C(C)(C)C#N)c6)cc5Nc5ncnc6cnc(NCc7ccccc7)nc56)C=N4)C=N3)c2)cc1C(F)(F)F
InChIInChI=1S/C90H88F6N24O6/c1-52-15-16-55(82(121)107-62-21-23-74(124-5)66(35-62)89(91,92)93)31-68(52)109-80-77-72(40-100-86(113-77)117-28-26-116(27-29-117)42-54-25-30-126-47-54)118(50-104-80)44-59-20-18-57(84(123)108-63-22-24-75(125-6)67(36-63)90(94,95)96)33-70(59)111-81-78-73(41-101-87(114-78)120-46-64-37-65(120)45-115(64)4)119(51-105-81)43-58-19-17-56(83(122)106-61-14-10-13-60(34-61)88(2,3)48-97)32-69(58)110-79-76-71(102-49-103-79)39-99-85(112-76)98-38-53-11-8-7-9-12-53/h7-24,31-36,39-41,49-51,54,64-65,72-73,109,111H,25-30,37-38,42-47H2,1-6H3,(H,106,122)(H,107,121)(H,108,123)(H,98,99,112)(H,102,103,110)/t54?,64-,65-,72?,73?/m1/s1
InChIKeyIYFVQHYXLKZULG-GEJJXHMESA-N
XLogP13.61
TPSA332.06 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001715.84
LogP ≤ 513.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Analyze 3-[[1-[[2-[[1-[[2-[[6-(benzylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]phenyl]methyl]-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[2-[[1-[[2-[[6-(benzylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]phenyl]methyl]-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[[1-[[2-[[1-[[2-[[6-(benzylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]phenyl]methyl]-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 162587102) is 3-[[1-[[2-[[1-[[2-[[6-(benzylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]phenyl]methyl]-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[[1-[[2-[[1-[[2-[[6-(benzylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]phenyl]methyl]-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[[1-[[2-[[1-[[2-[[6-(benzylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]phenyl]methyl]-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1ccc(NC(=O)c2ccc(C)c(NC3=C4N=C(N5CCN(CC6CCOC6)CC5)N=CC4N(Cc4ccc(C(=O)Nc5ccc(OC)c(C(F)(F)F)c5)cc4NC4=C5N=C(N6C[C@H]7C[C@@H]6CN7C)N=CC5N(Cc5ccc(C(=O)Nc6cccc(C(C)(C)C#N)c6)cc5Nc5ncnc6cnc(NCc7ccccc7)nc56)C=N4)C=N3)c2)cc1C(F)(F)F.
What is the InChIKey of 3-[[1-[[2-[[1-[[2-[[6-(benzylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]phenyl]methyl]-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is IYFVQHYXLKZULG-GEJJXHMESA-N. The full InChI is InChI=1S/C90H88F6N24O6/c1-52-15-16-55(82(121)107-62-21-23-74(124-5)66(35-62)89(91,92)93)31-68(52)109-80-77-72(40-100-86(113-77)117-28-26-116(27-29-117)42-54-25-30-126-47-54)118(50-104-80)44-59-20-18-57(84(123)108-63-22-24-75(125-6)67(36-63)90(94,95)96)33-70(59)111-81-78-73(41-101-87(114-78)120-46-64-37-65(120)45-115(64)4)119(51-105-81)43-58-19-17-56(83(122)106-61-14-10-13-60(34-61)88(2,3)48-97)32-69(58)110-79-76-71(102-49-103-79)39-99-85(112-76)98-38-53-11-8-7-9-12-53/h7-24,31-36,39-41,49-51,54,64-65,72-73,109,111H,25-30,37-38,42-47H2,1-6H3,(H,106,122)(H,107,121)(H,108,123)(H,98,99,112)(H,102,103,110)/t54?,64-,65-,72?,73?/m1/s1.
What are the key properties of 3-[[1-[[2-[[1-[[2-[[6-(benzylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]phenyl]methyl]-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[[1-[[2-[[1-[[2-[[6-(benzylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]phenyl]methyl]-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 1715.84 g/mol, XLogP of 13.61, 24 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[2-[[1-[[2-[[6-(benzylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]phenyl]methyl]-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-8aH-pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 162587102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).