6-(4-methyl-2-thiophen-3-yl-3H-pyrrol-5-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

C33H31N7OS — CID 70934338

IUPAC6-(4-methyl-2-thiophen-3-yl-3H-pyrrol-5-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCC1=C(c2cc3cnc(Nc4ccc(NC5CCCNC5)cc4)nc3n(-c3ccccc3)c2=O)N=C(c2ccsc2)C1
InChIInChI=1S/C33H31N7OS/c1-21-16-29(22-13-15-42-20-22)38-30(21)28-17-23-18-35-33(39-31(23)40(32(28)41)27-7-3-2-4-8-27)37-25-11-9-24(10-12-25)36-26-6-5-14-34-19-26/h2-4,7-13,15,17-18,20,26,34,36H,5-6,14,16,19H2,1H3,(H,35,37,39)
InChIKeyRXEHOKAMFLDENY-UHFFFAOYSA-N
MW573.73 g/mol
LogP6.37
Rot. Bonds7

About 6-(4-methyl-2-thiophen-3-yl-3H-pyrrol-5-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

6-(4-methyl-2-thiophen-3-yl-3H-pyrrol-5-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934338) has the molecular formula C33H31N7OS and a molecular weight of 573.73 g/mol. Its IUPAC name is 6-(4-methyl-2-thiophen-3-yl-3H-pyrrol-5-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4-methyl-2-thiophen-3-yl-3H-pyrrol-5-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934338
Molecular FormulaC33H31N7OS
Molecular Weight573.73 g/mol
Exact Mass573.23
IUPAC Name6-(4-methyl-2-thiophen-3-yl-3H-pyrrol-5-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCC1=C(c2cc3cnc(Nc4ccc(NC5CCCNC5)cc4)nc3n(-c3ccccc3)c2=O)N=C(c2ccsc2)C1
InChIInChI=1S/C33H31N7OS/c1-21-16-29(22-13-15-42-20-22)38-30(21)28-17-23-18-35-33(39-31(23)40(32(28)41)27-7-3-2-4-8-27)37-25-11-9-24(10-12-25)36-26-6-5-14-34-19-26/h2-4,7-13,15,17-18,20,26,34,36H,5-6,14,16,19H2,1H3,(H,35,37,39)
InChIKeyRXEHOKAMFLDENY-UHFFFAOYSA-N
XLogP6.37
TPSA96.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-(4-methyl-2-thiophen-3-yl-3H-pyrrol-5-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-2-thiophen-3-yl-3H-pyrrol-5-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(4-methyl-2-thiophen-3-yl-3H-pyrrol-5-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 70934338) is 6-(4-methyl-2-thiophen-3-yl-3H-pyrrol-5-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(4-methyl-2-thiophen-3-yl-3H-pyrrol-5-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(4-methyl-2-thiophen-3-yl-3H-pyrrol-5-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is CC1=C(c2cc3cnc(Nc4ccc(NC5CCCNC5)cc4)nc3n(-c3ccccc3)c2=O)N=C(c2ccsc2)C1.
What is the InChIKey of 6-(4-methyl-2-thiophen-3-yl-3H-pyrrol-5-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RXEHOKAMFLDENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7OS/c1-21-16-29(22-13-15-42-20-22)38-30(21)28-17-23-18-35-33(39-31(23)40(32(28)41)27-7-3-2-4-8-27)37-25-11-9-24(10-12-25)36-26-6-5-14-34-19-26/h2-4,7-13,15,17-18,20,26,34,36H,5-6,14,16,19H2,1H3,(H,35,37,39).
What are the key properties of 6-(4-methyl-2-thiophen-3-yl-3H-pyrrol-5-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-(4-methyl-2-thiophen-3-yl-3H-pyrrol-5-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 573.73 g/mol, XLogP of 6.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methyl-2-thiophen-3-yl-3H-pyrrol-5-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).