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

C31H34F5N7O2 — CID 87507343

IUPACN-[3-[8-(2,6-difluorophenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)-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(NCCN2CCCCC2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C31H34F5N7O2/c1-18(2)42(28(44)31(34,35)36)20-11-10-19(3)21(16-20)25-22-17-38-30(45)43(26-23(32)8-7-9-24(26)33)27(22)40-29(39-25)37-12-15-41-13-5-4-6-14-41/h7-11,16,18H,4-6,12-15,17H2,1-3H3,(H,38,45)(H,37,39,40)
InChIKeyNRSLVVSIBREBAJ-UHFFFAOYSA-N
MW631.65 g/mol
LogP6.29
Rot. Bonds8

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

N-[3-[8-(2,6-difluorophenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide (PubChem CID 87507343) has the molecular formula C31H34F5N7O2 and a molecular weight of 631.65 g/mol. Its IUPAC name is N-[3-[8-(2,6-difluorophenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[8-(2,6-difluorophenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
PubChem CID87507343
Molecular FormulaC31H34F5N7O2
Molecular Weight631.65 g/mol
Exact Mass631.27
IUPAC NameN-[3-[8-(2,6-difluorophenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)-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(NCCN2CCCCC2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C31H34F5N7O2/c1-18(2)42(28(44)31(34,35)36)20-11-10-19(3)21(16-20)25-22-17-38-30(45)43(26-23(32)8-7-9-24(26)33)27(22)40-29(39-25)37-12-15-41-13-5-4-6-14-41/h7-11,16,18H,4-6,12-15,17H2,1-3H3,(H,38,45)(H,37,39,40)
InChIKeyNRSLVVSIBREBAJ-UHFFFAOYSA-N
XLogP6.29
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.65
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[8-(2,6-difluorophenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)-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-[8-(2,6-difluorophenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)-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-[8-(2,6-difluorophenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide (CID 87507343) is N-[3-[8-(2,6-difluorophenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)-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-[8-(2,6-difluorophenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)-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-[8-(2,6-difluorophenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)-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(NCCN2CCCCC2)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of N-[3-[8-(2,6-difluorophenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The InChIKey is NRSLVVSIBREBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F5N7O2/c1-18(2)42(28(44)31(34,35)36)20-11-10-19(3)21(16-20)25-22-17-38-30(45)43(26-23(32)8-7-9-24(26)33)27(22)40-29(39-25)37-12-15-41-13-5-4-6-14-41/h7-11,16,18H,4-6,12-15,17H2,1-3H3,(H,38,45)(H,37,39,40).
What are the key properties of N-[3-[8-(2,6-difluorophenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
N-[3-[8-(2,6-difluorophenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide has a molecular weight of 631.65 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-(2,6-difluorophenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide is sourced from PubChem (CID 87507343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).