N-[3-[7-(cyclopropylamino)-2-oxo-1-(2-pyridin-2-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

C31H28F3N7O3 — CID 59711975

IUPACN-[3-[7-(cyclopropylamino)-2-oxo-1-(2-pyridin-2-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(N2Cc3cnc(NC4CC4)nc3N(CCc3ccccn3)C2=O)c1
InChIInChI=1S/C31H28F3N7O3/c1-44-26-15-24(37-28(42)19-5-4-6-21(13-19)31(32,33)34)14-25(16-26)41-18-20-17-36-29(38-23-8-9-23)39-27(20)40(30(41)43)12-10-22-7-2-3-11-35-22/h2-7,11,13-17,23H,8-10,12,18H2,1H3,(H,37,42)(H,36,38,39)
InChIKeyDIXYOAXYKFEUDC-UHFFFAOYSA-N
MW603.61 g/mol
LogP5.91
Rot. Bonds9

About N-[3-[7-(cyclopropylamino)-2-oxo-1-(2-pyridin-2-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-(cyclopropylamino)-2-oxo-1-(2-pyridin-2-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59711975) has the molecular formula C31H28F3N7O3 and a molecular weight of 603.61 g/mol. Its IUPAC name is N-[3-[7-(cyclopropylamino)-2-oxo-1-(2-pyridin-2-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-(cyclopropylamino)-2-oxo-1-(2-pyridin-2-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID59711975
Molecular FormulaC31H28F3N7O3
Molecular Weight603.61 g/mol
Exact Mass603.22
IUPAC NameN-[3-[7-(cyclopropylamino)-2-oxo-1-(2-pyridin-2-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(N2Cc3cnc(NC4CC4)nc3N(CCc3ccccn3)C2=O)c1
InChIInChI=1S/C31H28F3N7O3/c1-44-26-15-24(37-28(42)19-5-4-6-21(13-19)31(32,33)34)14-25(16-26)41-18-20-17-36-29(38-23-8-9-23)39-27(20)40(30(41)43)12-10-22-7-2-3-11-35-22/h2-7,11,13-17,23H,8-10,12,18H2,1H3,(H,37,42)(H,36,38,39)
InChIKeyDIXYOAXYKFEUDC-UHFFFAOYSA-N
XLogP5.91
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.61
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[7-(cyclopropylamino)-2-oxo-1-(2-pyridin-2-ylethyl)-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-(cyclopropylamino)-2-oxo-1-(2-pyridin-2-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-(cyclopropylamino)-2-oxo-1-(2-pyridin-2-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (CID 59711975) is N-[3-[7-(cyclopropylamino)-2-oxo-1-(2-pyridin-2-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[7-(cyclopropylamino)-2-oxo-1-(2-pyridin-2-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-(cyclopropylamino)-2-oxo-1-(2-pyridin-2-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is COc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(N2Cc3cnc(NC4CC4)nc3N(CCc3ccccn3)C2=O)c1.
What is the InChIKey of N-[3-[7-(cyclopropylamino)-2-oxo-1-(2-pyridin-2-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DIXYOAXYKFEUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O3/c1-44-26-15-24(37-28(42)19-5-4-6-21(13-19)31(32,33)34)14-25(16-26)41-18-20-17-36-29(38-23-8-9-23)39-27(20)40(30(41)43)12-10-22-7-2-3-11-35-22/h2-7,11,13-17,23H,8-10,12,18H2,1H3,(H,37,42)(H,36,38,39).
What are the key properties of N-[3-[7-(cyclopropylamino)-2-oxo-1-(2-pyridin-2-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-(cyclopropylamino)-2-oxo-1-(2-pyridin-2-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 603.61 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(cyclopropylamino)-2-oxo-1-(2-pyridin-2-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59711975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).