6-[2-chloro-4-(furan-3-yl)phenyl]-8-phenyl-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one

C33H26ClN5O3 — CID 70934276

IUPAC6-[2-chloro-4-(furan-3-yl)phenyl]-8-phenyl-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1c(-c2ccc(-c3ccoc3)cc2Cl)cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n1-c1ccccc1
InChIInChI=1S/C33H26ClN5O3/c34-30-17-21(22-13-15-41-20-22)6-11-28(30)29-16-23-18-36-33(38-31(23)39(32(29)40)25-4-2-1-3-5-25)37-24-7-9-26(10-8-24)42-27-12-14-35-19-27/h1-11,13,15-18,20,27,35H,12,14,19H2,(H,36,37,38)
InChIKeyIWYJMMHHPHPFCR-UHFFFAOYSA-N
MW576.06 g/mol
LogP6.85
Rot. Bonds7

About 6-[2-chloro-4-(furan-3-yl)phenyl]-8-phenyl-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(furan-3-yl)phenyl]-8-phenyl-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934276) has the molecular formula C33H26ClN5O3 and a molecular weight of 576.06 g/mol. Its IUPAC name is 6-[2-chloro-4-(furan-3-yl)phenyl]-8-phenyl-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-chloro-4-(furan-3-yl)phenyl]-8-phenyl-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934276
Molecular FormulaC33H26ClN5O3
Molecular Weight576.06 g/mol
Exact Mass575.17
IUPAC Name6-[2-chloro-4-(furan-3-yl)phenyl]-8-phenyl-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1c(-c2ccc(-c3ccoc3)cc2Cl)cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n1-c1ccccc1
InChIInChI=1S/C33H26ClN5O3/c34-30-17-21(22-13-15-41-20-22)6-11-28(30)29-16-23-18-36-33(38-31(23)39(32(29)40)25-4-2-1-3-5-25)37-24-7-9-26(10-8-24)42-27-12-14-35-19-27/h1-11,13,15-18,20,27,35H,12,14,19H2,(H,36,37,38)
InChIKeyIWYJMMHHPHPFCR-UHFFFAOYSA-N
XLogP6.85
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.06
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(furan-3-yl)phenyl]-8-phenyl-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-chloro-4-(furan-3-yl)phenyl]-8-phenyl-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (CID 70934276) is 6-[2-chloro-4-(furan-3-yl)phenyl]-8-phenyl-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-chloro-4-(furan-3-yl)phenyl]-8-phenyl-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-chloro-4-(furan-3-yl)phenyl]-8-phenyl-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is O=c1c(-c2ccc(-c3ccoc3)cc2Cl)cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n1-c1ccccc1.
What is the InChIKey of 6-[2-chloro-4-(furan-3-yl)phenyl]-8-phenyl-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IWYJMMHHPHPFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClN5O3/c34-30-17-21(22-13-15-41-20-22)6-11-28(30)29-16-23-18-36-33(38-31(23)39(32(29)40)25-4-2-1-3-5-25)37-24-7-9-26(10-8-24)42-27-12-14-35-19-27/h1-11,13,15-18,20,27,35H,12,14,19H2,(H,36,37,38).
What are the key properties of 6-[2-chloro-4-(furan-3-yl)phenyl]-8-phenyl-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(furan-3-yl)phenyl]-8-phenyl-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 576.06 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(furan-3-yl)phenyl]-8-phenyl-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).