6-(2-chloro-4-pyrimidin-4-ylphenyl)-2-(oxan-4-ylamino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C30H24ClF3N6O2 — CID 71557243

IUPAC6-(2-chloro-4-pyrimidin-4-ylphenyl)-2-(oxan-4-ylamino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1c(-c2ccc(-c3ccncn3)cc2Cl)cc2cnc(NC3CCOCC3)nc2n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C30H24ClF3N6O2/c31-25-14-18(26-7-10-35-17-37-26)5-6-22(25)23-13-20-15-36-29(38-21-8-11-42-12-9-21)39-27(20)40(28(23)41)16-19-3-1-2-4-24(19)30(32,33)34/h1-7,10,13-15,17,21H,8-9,11-12,16H2,(H,36,38,39)
InChIKeyQXBMEJZNKHCTRN-UHFFFAOYSA-N
MW593.01 g/mol
LogP6.23
Rot. Bonds6

About 6-(2-chloro-4-pyrimidin-4-ylphenyl)-2-(oxan-4-ylamino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-pyrimidin-4-ylphenyl)-2-(oxan-4-ylamino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71557243) has the molecular formula C30H24ClF3N6O2 and a molecular weight of 593.01 g/mol. Its IUPAC name is 6-(2-chloro-4-pyrimidin-4-ylphenyl)-2-(oxan-4-ylamino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chloro-4-pyrimidin-4-ylphenyl)-2-(oxan-4-ylamino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID71557243
Molecular FormulaC30H24ClF3N6O2
Molecular Weight593.01 g/mol
Exact Mass592.16
IUPAC Name6-(2-chloro-4-pyrimidin-4-ylphenyl)-2-(oxan-4-ylamino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1c(-c2ccc(-c3ccncn3)cc2Cl)cc2cnc(NC3CCOCC3)nc2n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C30H24ClF3N6O2/c31-25-14-18(26-7-10-35-17-37-26)5-6-22(25)23-13-20-15-36-29(38-21-8-11-42-12-9-21)39-27(20)40(28(23)41)16-19-3-1-2-4-24(19)30(32,33)34/h1-7,10,13-15,17,21H,8-9,11-12,16H2,(H,36,38,39)
InChIKeyQXBMEJZNKHCTRN-UHFFFAOYSA-N
XLogP6.23
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.01
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-pyrimidin-4-ylphenyl)-2-(oxan-4-ylamino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chloro-4-pyrimidin-4-ylphenyl)-2-(oxan-4-ylamino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 71557243) is 6-(2-chloro-4-pyrimidin-4-ylphenyl)-2-(oxan-4-ylamino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chloro-4-pyrimidin-4-ylphenyl)-2-(oxan-4-ylamino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chloro-4-pyrimidin-4-ylphenyl)-2-(oxan-4-ylamino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is O=c1c(-c2ccc(-c3ccncn3)cc2Cl)cc2cnc(NC3CCOCC3)nc2n1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 6-(2-chloro-4-pyrimidin-4-ylphenyl)-2-(oxan-4-ylamino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QXBMEJZNKHCTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF3N6O2/c31-25-14-18(26-7-10-35-17-37-26)5-6-22(25)23-13-20-15-36-29(38-21-8-11-42-12-9-21)39-27(20)40(28(23)41)16-19-3-1-2-4-24(19)30(32,33)34/h1-7,10,13-15,17,21H,8-9,11-12,16H2,(H,36,38,39).
What are the key properties of 6-(2-chloro-4-pyrimidin-4-ylphenyl)-2-(oxan-4-ylamino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
6-(2-chloro-4-pyrimidin-4-ylphenyl)-2-(oxan-4-ylamino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 593.01 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-pyrimidin-4-ylphenyl)-2-(oxan-4-ylamino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71557243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).