6-[2,6-dichloro-4-(1-prop-1-en-2-ylpyrrolidin-2-yl)phenyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(thiophen-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

C35H35Cl2N7OS — CID 89113862

IUPAC6-[2,6-dichloro-4-(1-prop-1-en-2-ylpyrrolidin-2-yl)phenyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(thiophen-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESC=C(C)N1CCCC1c1cc(Cl)c(-c2cc3cnc(Nc4ccc(NC5CCNC5)cc4)nc3n(Cc3cccs3)c2=O)c(Cl)c1
InChIInChI=1S/C35H35Cl2N7OS/c1-21(2)43-13-3-6-31(43)22-16-29(36)32(30(37)17-22)28-15-23-18-39-35(42-33(23)44(34(28)45)20-27-5-4-14-46-27)41-25-9-7-24(8-10-25)40-26-11-12-38-19-26/h4-5,7-10,14-18,26,31,38,40H,1,3,6,11-13,19-20H2,2H3,(H,39,41,42)
InChIKeyGHSMRZRPPYIFLR-UHFFFAOYSA-N
MW672.69 g/mol
LogP8.06
Rot. Bonds9

About 6-[2,6-dichloro-4-(1-prop-1-en-2-ylpyrrolidin-2-yl)phenyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(thiophen-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

6-[2,6-dichloro-4-(1-prop-1-en-2-ylpyrrolidin-2-yl)phenyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(thiophen-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89113862) has the molecular formula C35H35Cl2N7OS and a molecular weight of 672.69 g/mol. Its IUPAC name is 6-[2,6-dichloro-4-(1-prop-1-en-2-ylpyrrolidin-2-yl)phenyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(thiophen-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2,6-dichloro-4-(1-prop-1-en-2-ylpyrrolidin-2-yl)phenyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(thiophen-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID89113862
Molecular FormulaC35H35Cl2N7OS
Molecular Weight672.69 g/mol
Exact Mass671.20
IUPAC Name6-[2,6-dichloro-4-(1-prop-1-en-2-ylpyrrolidin-2-yl)phenyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(thiophen-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESC=C(C)N1CCCC1c1cc(Cl)c(-c2cc3cnc(Nc4ccc(NC5CCNC5)cc4)nc3n(Cc3cccs3)c2=O)c(Cl)c1
InChIInChI=1S/C35H35Cl2N7OS/c1-21(2)43-13-3-6-31(43)22-16-29(36)32(30(37)17-22)28-15-23-18-39-35(42-33(23)44(34(28)45)20-27-5-4-14-46-27)41-25-9-7-24(8-10-25)40-26-11-12-38-19-26/h4-5,7-10,14-18,26,31,38,40H,1,3,6,11-13,19-20H2,2H3,(H,39,41,42)
InChIKeyGHSMRZRPPYIFLR-UHFFFAOYSA-N
XLogP8.06
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[2,6-dichloro-4-(1-prop-1-en-2-ylpyrrolidin-2-yl)phenyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(thiophen-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2,6-dichloro-4-(1-prop-1-en-2-ylpyrrolidin-2-yl)phenyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(thiophen-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2,6-dichloro-4-(1-prop-1-en-2-ylpyrrolidin-2-yl)phenyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(thiophen-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (CID 89113862) is 6-[2,6-dichloro-4-(1-prop-1-en-2-ylpyrrolidin-2-yl)phenyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(thiophen-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2,6-dichloro-4-(1-prop-1-en-2-ylpyrrolidin-2-yl)phenyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(thiophen-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2,6-dichloro-4-(1-prop-1-en-2-ylpyrrolidin-2-yl)phenyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(thiophen-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is C=C(C)N1CCCC1c1cc(Cl)c(-c2cc3cnc(Nc4ccc(NC5CCNC5)cc4)nc3n(Cc3cccs3)c2=O)c(Cl)c1.
What is the InChIKey of 6-[2,6-dichloro-4-(1-prop-1-en-2-ylpyrrolidin-2-yl)phenyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(thiophen-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is GHSMRZRPPYIFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35Cl2N7OS/c1-21(2)43-13-3-6-31(43)22-16-29(36)32(30(37)17-22)28-15-23-18-39-35(42-33(23)44(34(28)45)20-27-5-4-14-46-27)41-25-9-7-24(8-10-25)40-26-11-12-38-19-26/h4-5,7-10,14-18,26,31,38,40H,1,3,6,11-13,19-20H2,2H3,(H,39,41,42).
What are the key properties of 6-[2,6-dichloro-4-(1-prop-1-en-2-ylpyrrolidin-2-yl)phenyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(thiophen-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?
6-[2,6-dichloro-4-(1-prop-1-en-2-ylpyrrolidin-2-yl)phenyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(thiophen-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 672.69 g/mol, XLogP of 8.06, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-dichloro-4-(1-prop-1-en-2-ylpyrrolidin-2-yl)phenyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(thiophen-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89113862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).