N-[3-[7-[(4,6-dimethyl-3-pyridinyl)amino]-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

C31H29F3N8O4 — CID 59711937

IUPACN-[3-[7-[(4,6-dimethyl-3-pyridinyl)amino]-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCNC(=O)CN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(Nc3cnc(C)cc3C)nc21
InChIInChI=1S/C31H29F3N8O4/c1-17-8-18(2)36-14-25(17)39-29-37-13-20-15-41(30(45)42(27(20)40-29)16-26(43)35-3)23-10-22(11-24(12-23)46-4)38-28(44)19-6-5-7-21(9-19)31(32,33)34/h5-14H,15-16H2,1-4H3,(H,35,43)(H,38,44)(H,37,39,40)
InChIKeyJYOZDCLLRQITEU-UHFFFAOYSA-N
MW634.62 g/mol
LogP5.20
Rot. Bonds8

About N-[3-[7-[(4,6-dimethyl-3-pyridinyl)amino]-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-[(4,6-dimethyl-3-pyridinyl)amino]-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59711937) has the molecular formula C31H29F3N8O4 and a molecular weight of 634.62 g/mol. Its IUPAC name is N-[3-[7-[(4,6-dimethyl-3-pyridinyl)amino]-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-[(4,6-dimethyl-3-pyridinyl)amino]-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID59711937
Molecular FormulaC31H29F3N8O4
Molecular Weight634.62 g/mol
Exact Mass634.23
IUPAC NameN-[3-[7-[(4,6-dimethyl-3-pyridinyl)amino]-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCNC(=O)CN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(Nc3cnc(C)cc3C)nc21
InChIInChI=1S/C31H29F3N8O4/c1-17-8-18(2)36-14-25(17)39-29-37-13-20-15-41(30(45)42(27(20)40-29)16-26(43)35-3)23-10-22(11-24(12-23)46-4)38-28(44)19-6-5-7-21(9-19)31(32,33)34/h5-14H,15-16H2,1-4H3,(H,35,43)(H,38,44)(H,37,39,40)
InChIKeyJYOZDCLLRQITEU-UHFFFAOYSA-N
XLogP5.20
TPSA141.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.62
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[7-[(4,6-dimethyl-3-pyridinyl)amino]-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[(4,6-dimethyl-3-pyridinyl)amino]-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-[(4,6-dimethyl-3-pyridinyl)amino]-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (CID 59711937) is N-[3-[7-[(4,6-dimethyl-3-pyridinyl)amino]-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[7-[(4,6-dimethyl-3-pyridinyl)amino]-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-[(4,6-dimethyl-3-pyridinyl)amino]-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is CNC(=O)CN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(Nc3cnc(C)cc3C)nc21.
What is the InChIKey of N-[3-[7-[(4,6-dimethyl-3-pyridinyl)amino]-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JYOZDCLLRQITEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O4/c1-17-8-18(2)36-14-25(17)39-29-37-13-20-15-41(30(45)42(27(20)40-29)16-26(43)35-3)23-10-22(11-24(12-23)46-4)38-28(44)19-6-5-7-21(9-19)31(32,33)34/h5-14H,15-16H2,1-4H3,(H,35,43)(H,38,44)(H,37,39,40).
What are the key properties of N-[3-[7-[(4,6-dimethyl-3-pyridinyl)amino]-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-[(4,6-dimethyl-3-pyridinyl)amino]-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 634.62 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[(4,6-dimethyl-3-pyridinyl)amino]-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59711937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).