6-(2-chloro-4-thiophen-3-ylphenyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one

C33H33ClN6OS — CID 71249827

IUPAC6-(2-chloro-4-thiophen-3-ylphenyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN(c1ccc(Nc2ncc3cc(-c4ccc(-c5ccsc5)cc4Cl)c(=O)n(CC4CC4)c3n2)cc1)C1CCNCC1
InChIInChI=1S/C33H33ClN6OS/c1-39(27-10-13-35-14-11-27)26-7-5-25(6-8-26)37-33-36-18-24-16-29(32(41)40(31(24)38-33)19-21-2-3-21)28-9-4-22(17-30(28)34)23-12-15-42-20-23/h4-9,12,15-18,20-21,27,35H,2-3,10-11,13-14,19H2,1H3,(H,36,37,38)
InChIKeyYZTVJKTXPCHGMQ-UHFFFAOYSA-N
MW597.19 g/mol
LogP7.18
Rot. Bonds8

About 6-(2-chloro-4-thiophen-3-ylphenyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-thiophen-3-ylphenyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249827) has the molecular formula C33H33ClN6OS and a molecular weight of 597.19 g/mol. Its IUPAC name is 6-(2-chloro-4-thiophen-3-ylphenyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chloro-4-thiophen-3-ylphenyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID71249827
Molecular FormulaC33H33ClN6OS
Molecular Weight597.19 g/mol
Exact Mass596.21
IUPAC Name6-(2-chloro-4-thiophen-3-ylphenyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN(c1ccc(Nc2ncc3cc(-c4ccc(-c5ccsc5)cc4Cl)c(=O)n(CC4CC4)c3n2)cc1)C1CCNCC1
InChIInChI=1S/C33H33ClN6OS/c1-39(27-10-13-35-14-11-27)26-7-5-25(6-8-26)37-33-36-18-24-16-29(32(41)40(31(24)38-33)19-21-2-3-21)28-9-4-22(17-30(28)34)23-12-15-42-20-23/h4-9,12,15-18,20-21,27,35H,2-3,10-11,13-14,19H2,1H3,(H,36,37,38)
InChIKeyYZTVJKTXPCHGMQ-UHFFFAOYSA-N
XLogP7.18
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.19
LogP ≤ 57.18
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-thiophen-3-ylphenyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chloro-4-thiophen-3-ylphenyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 71249827) is 6-(2-chloro-4-thiophen-3-ylphenyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chloro-4-thiophen-3-ylphenyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chloro-4-thiophen-3-ylphenyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one is CN(c1ccc(Nc2ncc3cc(-c4ccc(-c5ccsc5)cc4Cl)c(=O)n(CC4CC4)c3n2)cc1)C1CCNCC1.
What is the InChIKey of 6-(2-chloro-4-thiophen-3-ylphenyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YZTVJKTXPCHGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN6OS/c1-39(27-10-13-35-14-11-27)26-7-5-25(6-8-26)37-33-36-18-24-16-29(32(41)40(31(24)38-33)19-21-2-3-21)28-9-4-22(17-30(28)34)23-12-15-42-20-23/h4-9,12,15-18,20-21,27,35H,2-3,10-11,13-14,19H2,1H3,(H,36,37,38).
What are the key properties of 6-(2-chloro-4-thiophen-3-ylphenyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?
6-(2-chloro-4-thiophen-3-ylphenyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 597.19 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-thiophen-3-ylphenyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).