N-[3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide

C36H32ClF5N8O3 — CID 87507423

IUPACN-[3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
SMILESCc1ccc(N(C(=O)C(F)(F)F)C(C)C)cc1-c1nc(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C36H32ClF5N8O3/c1-18(2)48(32(51)36(40,41)42)22-9-7-19(3)23(16-22)29-24-17-43-34(52)50(30-25(38)5-4-6-26(30)39)31(24)46-33(45-29)47-13-11-21(12-14-47)49-28-10-8-20(37)15-27(28)44-35(49)53/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,43,52)(H,44,53)
InChIKeyOHYQUPMSHBRKLI-UHFFFAOYSA-N
MW755.15 g/mol
LogP7.53
Rot. Bonds6

About N-[3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide

N-[3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide (PubChem CID 87507423) has the molecular formula C36H32ClF5N8O3 and a molecular weight of 755.15 g/mol. Its IUPAC name is N-[3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
PubChem CID87507423
Molecular FormulaC36H32ClF5N8O3
Molecular Weight755.15 g/mol
Exact Mass754.22
IUPAC NameN-[3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
SMILESCc1ccc(N(C(=O)C(F)(F)F)C(C)C)cc1-c1nc(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C36H32ClF5N8O3/c1-18(2)48(32(51)36(40,41)42)22-9-7-19(3)23(16-22)29-24-17-43-34(52)50(30-25(38)5-4-6-26(30)39)31(24)46-33(45-29)47-13-11-21(12-14-47)49-28-10-8-20(37)15-27(28)44-35(49)53/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,43,52)(H,44,53)
InChIKeyOHYQUPMSHBRKLI-UHFFFAOYSA-N
XLogP7.53
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.15
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The IUPAC name of N-[3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide (CID 87507423) is N-[3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide.
What is the SMILES notation for N-[3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The canonical SMILES for N-[3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide is Cc1ccc(N(C(=O)C(F)(F)F)C(C)C)cc1-c1nc(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of N-[3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The InChIKey is OHYQUPMSHBRKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClF5N8O3/c1-18(2)48(32(51)36(40,41)42)22-9-7-19(3)23(16-22)29-24-17-43-34(52)50(30-25(38)5-4-6-26(30)39)31(24)46-33(45-29)47-13-11-21(12-14-47)49-28-10-8-20(37)15-27(28)44-35(49)53/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,43,52)(H,44,53).
What are the key properties of N-[3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
N-[3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide has a molecular weight of 755.15 g/mol, XLogP of 7.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide is sourced from PubChem (CID 87507423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).