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

C31H34F5N7O2 — CID 87507372

IUPACN-[3-[8-(2,6-difluorophenyl)-2-[(1-ethylpyrrolidin-2-yl)methylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
SMILESCCN1CCCC1CNc1nc(-c2cc(N(C(=O)C(F)(F)F)C(C)C)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C31H34F5N7O2/c1-5-41-13-7-8-20(41)15-37-29-39-25(21-14-19(12-11-18(21)4)42(17(2)3)28(44)31(34,35)36)22-16-38-30(45)43(27(22)40-29)26-23(32)9-6-10-24(26)33/h6,9-12,14,17,20H,5,7-8,13,15-16H2,1-4H3,(H,38,45)(H,37,39,40)
InChIKeyJALSJCOJOXOSBI-UHFFFAOYSA-N
MW631.65 g/mol
LogP6.29
Rot. Bonds8

About N-[3-[8-(2,6-difluorophenyl)-2-[(1-ethylpyrrolidin-2-yl)methylamino]-7-oxo-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)-2-[(1-ethylpyrrolidin-2-yl)methylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide (PubChem CID 87507372) has the molecular formula C31H34F5N7O2 and a molecular weight of 631.65 g/mol. Its IUPAC name is N-[3-[8-(2,6-difluorophenyl)-2-[(1-ethylpyrrolidin-2-yl)methylamino]-7-oxo-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)-2-[(1-ethylpyrrolidin-2-yl)methylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
PubChem CID87507372
Molecular FormulaC31H34F5N7O2
Molecular Weight631.65 g/mol
Exact Mass631.27
IUPAC NameN-[3-[8-(2,6-difluorophenyl)-2-[(1-ethylpyrrolidin-2-yl)methylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
SMILESCCN1CCCC1CNc1nc(-c2cc(N(C(=O)C(F)(F)F)C(C)C)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C31H34F5N7O2/c1-5-41-13-7-8-20(41)15-37-29-39-25(21-14-19(12-11-18(21)4)42(17(2)3)28(44)31(34,35)36)22-16-38-30(45)43(27(22)40-29)26-23(32)9-6-10-24(26)33/h6,9-12,14,17,20H,5,7-8,13,15-16H2,1-4H3,(H,38,45)(H,37,39,40)
InChIKeyJALSJCOJOXOSBI-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)-2-[(1-ethylpyrrolidin-2-yl)methylamino]-7-oxo-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)-2-[(1-ethylpyrrolidin-2-yl)methylamino]-7-oxo-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)-2-[(1-ethylpyrrolidin-2-yl)methylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide (CID 87507372) is N-[3-[8-(2,6-difluorophenyl)-2-[(1-ethylpyrrolidin-2-yl)methylamino]-7-oxo-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)-2-[(1-ethylpyrrolidin-2-yl)methylamino]-7-oxo-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)-2-[(1-ethylpyrrolidin-2-yl)methylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide is CCN1CCCC1CNc1nc(-c2cc(N(C(=O)C(F)(F)F)C(C)C)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.
What is the InChIKey of N-[3-[8-(2,6-difluorophenyl)-2-[(1-ethylpyrrolidin-2-yl)methylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The InChIKey is JALSJCOJOXOSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F5N7O2/c1-5-41-13-7-8-20(41)15-37-29-39-25(21-14-19(12-11-18(21)4)42(17(2)3)28(44)31(34,35)36)22-16-38-30(45)43(27(22)40-29)26-23(32)9-6-10-24(26)33/h6,9-12,14,17,20H,5,7-8,13,15-16H2,1-4H3,(H,38,45)(H,37,39,40).
What are the key properties of N-[3-[8-(2,6-difluorophenyl)-2-[(1-ethylpyrrolidin-2-yl)methylamino]-7-oxo-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)-2-[(1-ethylpyrrolidin-2-yl)methylamino]-7-oxo-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)-2-[(1-ethylpyrrolidin-2-yl)methylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide is sourced from PubChem (CID 87507372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).