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

C30H27F3N8O4 — CID 59711828

IUPACN-[3-methoxy-5-[1-[2-(methylamino)-2-oxoethyl]-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCNC(=O)CN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(Nc3ccc(C)nc3)nc21
InChIInChI=1S/C30H27F3N8O4/c1-17-7-8-21(14-35-17)38-28-36-13-19-15-40(29(44)41(26(19)39-28)16-25(42)34-2)23-10-22(11-24(12-23)45-3)37-27(43)18-5-4-6-20(9-18)30(31,32)33/h4-14H,15-16H2,1-3H3,(H,34,42)(H,37,43)(H,36,38,39)
InChIKeyOXLWZXMYFYESOL-UHFFFAOYSA-N
MW620.59 g/mol
LogP4.90
Rot. Bonds8

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

N-[3-methoxy-5-[1-[2-(methylamino)-2-oxoethyl]-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59711828) has the molecular formula C30H27F3N8O4 and a molecular weight of 620.59 g/mol. Its IUPAC name is N-[3-methoxy-5-[1-[2-(methylamino)-2-oxoethyl]-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-methoxy-5-[1-[2-(methylamino)-2-oxoethyl]-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID59711828
Molecular FormulaC30H27F3N8O4
Molecular Weight620.59 g/mol
Exact Mass620.21
IUPAC NameN-[3-methoxy-5-[1-[2-(methylamino)-2-oxoethyl]-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCNC(=O)CN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(Nc3ccc(C)nc3)nc21
InChIInChI=1S/C30H27F3N8O4/c1-17-7-8-21(14-35-17)38-28-36-13-19-15-40(29(44)41(26(19)39-28)16-25(42)34-2)23-10-22(11-24(12-23)45-3)37-27(43)18-5-4-6-20(9-18)30(31,32)33/h4-14H,15-16H2,1-3H3,(H,34,42)(H,37,43)(H,36,38,39)
InChIKeyOXLWZXMYFYESOL-UHFFFAOYSA-N
XLogP4.90
TPSA141.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.59
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-[1-[2-(methylamino)-2-oxoethyl]-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-methoxy-5-[1-[2-(methylamino)-2-oxoethyl]-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 59711828) is N-[3-methoxy-5-[1-[2-(methylamino)-2-oxoethyl]-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-methoxy-5-[1-[2-(methylamino)-2-oxoethyl]-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-methoxy-5-[1-[2-(methylamino)-2-oxoethyl]-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is CNC(=O)CN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(Nc3ccc(C)nc3)nc21.
What is the InChIKey of N-[3-methoxy-5-[1-[2-(methylamino)-2-oxoethyl]-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OXLWZXMYFYESOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N8O4/c1-17-7-8-21(14-35-17)38-28-36-13-19-15-40(29(44)41(26(19)39-28)16-25(42)34-2)23-10-22(11-24(12-23)45-3)37-27(43)18-5-4-6-20(9-18)30(31,32)33/h4-14H,15-16H2,1-3H3,(H,34,42)(H,37,43)(H,36,38,39).
What are the key properties of N-[3-methoxy-5-[1-[2-(methylamino)-2-oxoethyl]-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-methoxy-5-[1-[2-(methylamino)-2-oxoethyl]-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 620.59 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-[1-[2-(methylamino)-2-oxoethyl]-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59711828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).