N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-2-oxo-1-(2-piperidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

C34H35F3N8O3 — CID 142997579

IUPACN-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-2-oxo-1-(2-piperidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(N2Cc3cnc(Nc4cccnc4C)nc3N(CCN3CCCCC3)C2=O)c1
InChIInChI=1S/C34H35F3N8O3/c1-22-29(10-7-11-38-22)41-32-39-20-24-21-45(33(47)44(30(24)42-32)15-14-43-12-4-3-5-13-43)27-17-26(18-28(19-27)48-2)40-31(46)23-8-6-9-25(16-23)34(35,36)37/h6-11,16-20H,3-5,12-15,21H2,1-2H3,(H,40,46)(H,39,41,42)
InChIKeyJHJODIYDQOPILV-UHFFFAOYSA-N
MW660.70 g/mol
LogP6.64
Rot. Bonds9

About N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-2-oxo-1-(2-piperidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-2-oxo-1-(2-piperidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 142997579) has the molecular formula C34H35F3N8O3 and a molecular weight of 660.70 g/mol. Its IUPAC name is N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-2-oxo-1-(2-piperidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-2-oxo-1-(2-piperidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID142997579
Molecular FormulaC34H35F3N8O3
Molecular Weight660.70 g/mol
Exact Mass660.28
IUPAC NameN-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-2-oxo-1-(2-piperidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(N2Cc3cnc(Nc4cccnc4C)nc3N(CCN3CCCCC3)C2=O)c1
InChIInChI=1S/C34H35F3N8O3/c1-22-29(10-7-11-38-22)41-32-39-20-24-21-45(33(47)44(30(24)42-32)15-14-43-12-4-3-5-13-43)27-17-26(18-28(19-27)48-2)40-31(46)23-8-6-9-25(16-23)34(35,36)37/h6-11,16-20H,3-5,12-15,21H2,1-2H3,(H,40,46)(H,39,41,42)
InChIKeyJHJODIYDQOPILV-UHFFFAOYSA-N
XLogP6.64
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.70
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-2-oxo-1-(2-piperidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-(2,6-diethylphenyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 122632882
Bay-885
CID 134128280
N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341660
N-[3-[6-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 72202930
[4-[4-(4-Fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
CID 164617145
N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]benzamide
CID 164621873
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 25123829
N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-morpholinopiperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571814
N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571817
N-(2,6-difluorophenyl)-3-(3-(2-(4-(4-((2R,6S)-2,6-dimethylmorpholino)piperidin-1-yl)-2-methoxyphenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571818
3-(3-(2-(4-(4-(4-acetylpiperazin-1-yl)piperidin-1-yl)-2-methoxyphenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)-N-(2,6-difluorophenyl)benzamide
CID 44571819
[4-[[6,7-Dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone
CID 71738546

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-2-oxo-1-(2-piperidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-2-oxo-1-(2-piperidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 142997579) is N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-2-oxo-1-(2-piperidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-2-oxo-1-(2-piperidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-2-oxo-1-(2-piperidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is COc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(N2Cc3cnc(Nc4cccnc4C)nc3N(CCN3CCCCC3)C2=O)c1.
What is the InChIKey of N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-2-oxo-1-(2-piperidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JHJODIYDQOPILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N8O3/c1-22-29(10-7-11-38-22)41-32-39-20-24-21-45(33(47)44(30(24)42-32)15-14-43-12-4-3-5-13-43)27-17-26(18-28(19-27)48-2)40-31(46)23-8-6-9-25(16-23)34(35,36)37/h6-11,16-20H,3-5,12-15,21H2,1-2H3,(H,40,46)(H,39,41,42).
What are the key properties of N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-2-oxo-1-(2-piperidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-2-oxo-1-(2-piperidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 660.70 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-[7-[(2-methyl-3-pyridinyl)amino]-2-oxo-1-(2-piperidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 142997579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).