6-(3-methyl-5-thiophen-3-yl-2-pyridinyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one

C34H36N6O3S — CID 70934177

IUPAC6-(3-methyl-5-thiophen-3-yl-2-pyridinyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(-c2ccsc2)cnc1-c1cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc2n(CC2CCOCC2)c1=O
InChIInChI=1S/C34H36N6O3S/c1-22-16-25(24-10-15-44-21-24)18-36-31(22)30-17-26-19-37-34(39-32(26)40(33(30)41)20-23-8-13-42-14-9-23)38-27-2-4-28(5-3-27)43-29-6-11-35-12-7-29/h2-5,10,15-19,21,23,29,35H,6-9,11-14,20H2,1H3,(H,37,38,39)
InChIKeySXUMRAOERYQEIM-UHFFFAOYSA-N
MW608.77 g/mol
LogP6.19
Rot. Bonds8

About 6-(3-methyl-5-thiophen-3-yl-2-pyridinyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one

6-(3-methyl-5-thiophen-3-yl-2-pyridinyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934177) has the molecular formula C34H36N6O3S and a molecular weight of 608.77 g/mol. Its IUPAC name is 6-(3-methyl-5-thiophen-3-yl-2-pyridinyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(3-methyl-5-thiophen-3-yl-2-pyridinyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934177
Molecular FormulaC34H36N6O3S
Molecular Weight608.77 g/mol
Exact Mass608.26
IUPAC Name6-(3-methyl-5-thiophen-3-yl-2-pyridinyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(-c2ccsc2)cnc1-c1cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc2n(CC2CCOCC2)c1=O
InChIInChI=1S/C34H36N6O3S/c1-22-16-25(24-10-15-44-21-24)18-36-31(22)30-17-26-19-37-34(39-32(26)40(33(30)41)20-23-8-13-42-14-9-23)38-27-2-4-28(5-3-27)43-29-6-11-35-12-7-29/h2-5,10,15-19,21,23,29,35H,6-9,11-14,20H2,1H3,(H,37,38,39)
InChIKeySXUMRAOERYQEIM-UHFFFAOYSA-N
XLogP6.19
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-(3-methyl-5-thiophen-3-yl-2-pyridinyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-5-thiophen-3-yl-2-pyridinyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(3-methyl-5-thiophen-3-yl-2-pyridinyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (CID 70934177) is 6-(3-methyl-5-thiophen-3-yl-2-pyridinyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(3-methyl-5-thiophen-3-yl-2-pyridinyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(3-methyl-5-thiophen-3-yl-2-pyridinyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is Cc1cc(-c2ccsc2)cnc1-c1cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc2n(CC2CCOCC2)c1=O.
What is the InChIKey of 6-(3-methyl-5-thiophen-3-yl-2-pyridinyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SXUMRAOERYQEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O3S/c1-22-16-25(24-10-15-44-21-24)18-36-31(22)30-17-26-19-37-34(39-32(26)40(33(30)41)20-23-8-13-42-14-9-23)38-27-2-4-28(5-3-27)43-29-6-11-35-12-7-29/h2-5,10,15-19,21,23,29,35H,6-9,11-14,20H2,1H3,(H,37,38,39).
What are the key properties of 6-(3-methyl-5-thiophen-3-yl-2-pyridinyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?
6-(3-methyl-5-thiophen-3-yl-2-pyridinyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 608.77 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-5-thiophen-3-yl-2-pyridinyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).