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

C35H36F5N7O2 — CID 87507848

IUPACN-[3-[8-(2,6-difluorophenyl)-2-[2-(N-ethyl-3-methylanilino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
SMILESCCN(CCNc1nc(-c2cc(N(C(=O)C(F)(F)F)C(C)C)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2)c1cccc(C)c1
InChIInChI=1S/C35H36F5N7O2/c1-6-45(23-10-7-9-21(4)17-23)16-15-41-33-43-29(25-18-24(14-13-22(25)5)46(20(2)3)32(48)35(38,39)40)26-19-42-34(49)47(31(26)44-33)30-27(36)11-8-12-28(30)37/h7-14,17-18,20H,6,15-16,19H2,1-5H3,(H,42,49)(H,41,43,44)
InChIKeyRQIYQUODAZJYNF-UHFFFAOYSA-N
MW681.71 g/mol
LogP7.64
Rot. Bonds10

About N-[3-[8-(2,6-difluorophenyl)-2-[2-(N-ethyl-3-methylanilino)ethylamino]-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-[2-(N-ethyl-3-methylanilino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide (PubChem CID 87507848) has the molecular formula C35H36F5N7O2 and a molecular weight of 681.71 g/mol. Its IUPAC name is N-[3-[8-(2,6-difluorophenyl)-2-[2-(N-ethyl-3-methylanilino)ethylamino]-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-[2-(N-ethyl-3-methylanilino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
PubChem CID87507848
Molecular FormulaC35H36F5N7O2
Molecular Weight681.71 g/mol
Exact Mass681.29
IUPAC NameN-[3-[8-(2,6-difluorophenyl)-2-[2-(N-ethyl-3-methylanilino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
SMILESCCN(CCNc1nc(-c2cc(N(C(=O)C(F)(F)F)C(C)C)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2)c1cccc(C)c1
InChIInChI=1S/C35H36F5N7O2/c1-6-45(23-10-7-9-21(4)17-23)16-15-41-33-43-29(25-18-24(14-13-22(25)5)46(20(2)3)32(48)35(38,39)40)26-19-42-34(49)47(31(26)44-33)30-27(36)11-8-12-28(30)37/h7-14,17-18,20H,6,15-16,19H2,1-5H3,(H,42,49)(H,41,43,44)
InChIKeyRQIYQUODAZJYNF-UHFFFAOYSA-N
XLogP7.64
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.71
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[8-(2,6-difluorophenyl)-2-[2-(N-ethyl-3-methylanilino)ethylamino]-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-[2-(N-ethyl-3-methylanilino)ethylamino]-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-[2-(N-ethyl-3-methylanilino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide (CID 87507848) is N-[3-[8-(2,6-difluorophenyl)-2-[2-(N-ethyl-3-methylanilino)ethylamino]-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-[2-(N-ethyl-3-methylanilino)ethylamino]-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-[2-(N-ethyl-3-methylanilino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide is CCN(CCNc1nc(-c2cc(N(C(=O)C(F)(F)F)C(C)C)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2)c1cccc(C)c1.
What is the InChIKey of N-[3-[8-(2,6-difluorophenyl)-2-[2-(N-ethyl-3-methylanilino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The InChIKey is RQIYQUODAZJYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F5N7O2/c1-6-45(23-10-7-9-21(4)17-23)16-15-41-33-43-29(25-18-24(14-13-22(25)5)46(20(2)3)32(48)35(38,39)40)26-19-42-34(49)47(31(26)44-33)30-27(36)11-8-12-28(30)37/h7-14,17-18,20H,6,15-16,19H2,1-5H3,(H,42,49)(H,41,43,44).
What are the key properties of N-[3-[8-(2,6-difluorophenyl)-2-[2-(N-ethyl-3-methylanilino)ethylamino]-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-[2-(N-ethyl-3-methylanilino)ethylamino]-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 681.71 g/mol, XLogP of 7.64, 10 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-[2-(N-ethyl-3-methylanilino)ethylamino]-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 87507848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).