4-(2-chloro-4-fluorophenyl)-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one

C22H16ClF3N4O3 — CID 10367725

IUPAC4-(2-chloro-4-fluorophenyl)-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2c(-c3ccc(F)cc3Cl)nc(NC(CO)CO)nc2n1-c1ccc(F)cc1F
InChIInChI=1S/C22H16ClF3N4O3/c23-16-7-11(24)1-3-14(16)20-15-4-6-19(33)30(18-5-2-12(25)8-17(18)26)21(15)29-22(28-20)27-13(9-31)10-32/h1-8,13,31-32H,9-10H2,(H,27,28,29)
InChIKeyWJLJTZCRKSSROJ-UHFFFAOYSA-N
MW476.84 g/mol
LogP3.28
Rot. Bonds6

About 4-(2-chloro-4-fluorophenyl)-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one

4-(2-chloro-4-fluorophenyl)-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 10367725) has the molecular formula C22H16ClF3N4O3 and a molecular weight of 476.84 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID10367725
Molecular FormulaC22H16ClF3N4O3
Molecular Weight476.84 g/mol
Exact Mass476.09
IUPAC Name4-(2-chloro-4-fluorophenyl)-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2c(-c3ccc(F)cc3Cl)nc(NC(CO)CO)nc2n1-c1ccc(F)cc1F
InChIInChI=1S/C22H16ClF3N4O3/c23-16-7-11(24)1-3-14(16)20-15-4-6-19(33)30(18-5-2-12(25)8-17(18)26)21(15)29-22(28-20)27-13(9-31)10-32/h1-8,13,31-32H,9-10H2,(H,27,28,29)
InChIKeyWJLJTZCRKSSROJ-UHFFFAOYSA-N
XLogP3.28
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.84
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 10367725) is 4-(2-chloro-4-fluorophenyl)-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one is O=c1ccc2c(-c3ccc(F)cc3Cl)nc(NC(CO)CO)nc2n1-c1ccc(F)cc1F.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WJLJTZCRKSSROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O3/c23-16-7-11(24)1-3-14(16)20-15-4-6-19(33)30(18-5-2-12(25)8-17(18)26)21(15)29-22(28-20)27-13(9-31)10-32/h1-8,13,31-32H,9-10H2,(H,27,28,29).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one?
4-(2-chloro-4-fluorophenyl)-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 476.84 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 10367725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).