6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one

C32H32ClN7OS — CID 70934297

IUPAC6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN(c1ccc(Nc2ncc3cc(-c4ncc(-c5ccsc5)cc4Cl)c(=O)n(CC4CC4)c3n2)cc1)C1CCNCC1
InChIInChI=1S/C32H32ClN7OS/c1-39(26-8-11-34-12-9-26)25-6-4-24(5-7-25)37-32-36-17-23-14-27(31(41)40(30(23)38-32)18-20-2-3-20)29-28(33)15-22(16-35-29)21-10-13-42-19-21/h4-7,10,13-17,19-20,26,34H,2-3,8-9,11-12,18H2,1H3,(H,36,37,38)
InChIKeyDZZSGEHESGRGQG-UHFFFAOYSA-N
MW598.18 g/mol
LogP6.58
Rot. Bonds8

About 6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one

6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934297) has the molecular formula C32H32ClN7OS and a molecular weight of 598.18 g/mol. Its IUPAC name is 6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934297
Molecular FormulaC32H32ClN7OS
Molecular Weight598.18 g/mol
Exact Mass597.21
IUPAC Name6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN(c1ccc(Nc2ncc3cc(-c4ncc(-c5ccsc5)cc4Cl)c(=O)n(CC4CC4)c3n2)cc1)C1CCNCC1
InChIInChI=1S/C32H32ClN7OS/c1-39(26-8-11-34-12-9-26)25-6-4-24(5-7-25)37-32-36-17-23-14-27(31(41)40(30(23)38-32)18-20-2-3-20)29-28(33)15-22(16-35-29)21-10-13-42-19-21/h4-7,10,13-17,19-20,26,34H,2-3,8-9,11-12,18H2,1H3,(H,36,37,38)
InChIKeyDZZSGEHESGRGQG-UHFFFAOYSA-N
XLogP6.58
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.18
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 70934297) is 6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one is CN(c1ccc(Nc2ncc3cc(-c4ncc(-c5ccsc5)cc4Cl)c(=O)n(CC4CC4)c3n2)cc1)C1CCNCC1.
What is the InChIKey of 6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DZZSGEHESGRGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN7OS/c1-39(26-8-11-34-12-9-26)25-6-4-24(5-7-25)37-32-36-17-23-14-27(31(41)40(30(23)38-32)18-20-2-3-20)29-28(33)15-22(16-35-29)21-10-13-42-19-21/h4-7,10,13-17,19-20,26,34H,2-3,8-9,11-12,18H2,1H3,(H,36,37,38).
What are the key properties of 6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?
6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 598.18 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-5-thiophen-3-yl-2-pyridinyl)-8-(cyclopropylmethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).