6-(1-methyl-4-piperidin-2-ylimidazol-2-yl)-8-(oxolan-3-yl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C31H38N8O2 — CID 70934245

IUPAC6-(1-methyl-4-piperidin-2-ylimidazol-2-yl)-8-(oxolan-3-yl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCn1cc(C2CCCCN2)nc1-c1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(C2CCOC2)c1=O
InChIInChI=1S/C31H38N8O2/c1-38-18-27(26-4-2-3-12-33-26)36-29(38)25-16-22-17-34-31(37-28(22)39(30(25)40)24-11-15-41-19-24)35-23-7-5-20(6-8-23)21-9-13-32-14-10-21/h5-8,16-18,21,24,26,32-33H,2-4,9-15,19H2,1H3,(H,34,35,37)
InChIKeyYLRDCQBLAKLCCW-UHFFFAOYSA-N
MW554.70 g/mol
LogP4.18
Rot. Bonds6

About 6-(1-methyl-4-piperidin-2-ylimidazol-2-yl)-8-(oxolan-3-yl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one

6-(1-methyl-4-piperidin-2-ylimidazol-2-yl)-8-(oxolan-3-yl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934245) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is 6-(1-methyl-4-piperidin-2-ylimidazol-2-yl)-8-(oxolan-3-yl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1-methyl-4-piperidin-2-ylimidazol-2-yl)-8-(oxolan-3-yl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934245
Molecular FormulaC31H38N8O2
Molecular Weight554.70 g/mol
Exact Mass554.31
IUPAC Name6-(1-methyl-4-piperidin-2-ylimidazol-2-yl)-8-(oxolan-3-yl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCn1cc(C2CCCCN2)nc1-c1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(C2CCOC2)c1=O
InChIInChI=1S/C31H38N8O2/c1-38-18-27(26-4-2-3-12-33-26)36-29(38)25-16-22-17-34-31(37-28(22)39(30(25)40)24-11-15-41-19-24)35-23-7-5-20(6-8-23)21-9-13-32-14-10-21/h5-8,16-18,21,24,26,32-33H,2-4,9-15,19H2,1H3,(H,34,35,37)
InChIKeyYLRDCQBLAKLCCW-UHFFFAOYSA-N
XLogP4.18
TPSA110.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methyl-4-piperidin-2-ylimidazol-2-yl)-8-(oxolan-3-yl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1-methyl-4-piperidin-2-ylimidazol-2-yl)-8-(oxolan-3-yl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 70934245) is 6-(1-methyl-4-piperidin-2-ylimidazol-2-yl)-8-(oxolan-3-yl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1-methyl-4-piperidin-2-ylimidazol-2-yl)-8-(oxolan-3-yl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1-methyl-4-piperidin-2-ylimidazol-2-yl)-8-(oxolan-3-yl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is Cn1cc(C2CCCCN2)nc1-c1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(C2CCOC2)c1=O.
What is the InChIKey of 6-(1-methyl-4-piperidin-2-ylimidazol-2-yl)-8-(oxolan-3-yl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YLRDCQBLAKLCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-38-18-27(26-4-2-3-12-33-26)36-29(38)25-16-22-17-34-31(37-28(22)39(30(25)40)24-11-15-41-19-24)35-23-7-5-20(6-8-23)21-9-13-32-14-10-21/h5-8,16-18,21,24,26,32-33H,2-4,9-15,19H2,1H3,(H,34,35,37).
What are the key properties of 6-(1-methyl-4-piperidin-2-ylimidazol-2-yl)-8-(oxolan-3-yl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-(1-methyl-4-piperidin-2-ylimidazol-2-yl)-8-(oxolan-3-yl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 554.70 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methyl-4-piperidin-2-ylimidazol-2-yl)-8-(oxolan-3-yl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).