6-ethynyl-8-[(3-methylimidazol-4-yl)methyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one

C26H27N7O2 — CID 90078812

IUPAC6-ethynyl-8-[(3-methylimidazol-4-yl)methyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2cncn2C)c1=O
InChIInChI=1S/C26H27N7O2/c1-4-18-12-19-13-28-26(30-24(19)33(25(18)34)15-21-14-27-17-32(21)3)29-20-7-9-22(10-8-20)35-23-6-5-11-31(2)16-23/h1,7-10,12-14,17,23H,5-6,11,15-16H2,2-3H3,(H,28,29,30)
InChIKeyXOKHCIPYKGMUTN-UHFFFAOYSA-N
MW469.55 g/mol
LogP2.77
Rot. Bonds6

About 6-ethynyl-8-[(3-methylimidazol-4-yl)methyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one

6-ethynyl-8-[(3-methylimidazol-4-yl)methyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90078812) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 6-ethynyl-8-[(3-methylimidazol-4-yl)methyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-ethynyl-8-[(3-methylimidazol-4-yl)methyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID90078812
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name6-ethynyl-8-[(3-methylimidazol-4-yl)methyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2cncn2C)c1=O
InChIInChI=1S/C26H27N7O2/c1-4-18-12-19-13-28-26(30-24(19)33(25(18)34)15-21-14-27-17-32(21)3)29-20-7-9-22(10-8-20)35-23-6-5-11-31(2)16-23/h1,7-10,12-14,17,23H,5-6,11,15-16H2,2-3H3,(H,28,29,30)
InChIKeyXOKHCIPYKGMUTN-UHFFFAOYSA-N
XLogP2.77
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-8-[(3-methylimidazol-4-yl)methyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-ethynyl-8-[(3-methylimidazol-4-yl)methyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one (CID 90078812) is 6-ethynyl-8-[(3-methylimidazol-4-yl)methyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-ethynyl-8-[(3-methylimidazol-4-yl)methyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-ethynyl-8-[(3-methylimidazol-4-yl)methyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2cncn2C)c1=O.
What is the InChIKey of 6-ethynyl-8-[(3-methylimidazol-4-yl)methyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XOKHCIPYKGMUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-4-18-12-19-13-28-26(30-24(19)33(25(18)34)15-21-14-27-17-32(21)3)29-20-7-9-22(10-8-20)35-23-6-5-11-31(2)16-23/h1,7-10,12-14,17,23H,5-6,11,15-16H2,2-3H3,(H,28,29,30).
What are the key properties of 6-ethynyl-8-[(3-methylimidazol-4-yl)methyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one?
6-ethynyl-8-[(3-methylimidazol-4-yl)methyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 469.55 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-8-[(3-methylimidazol-4-yl)methyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90078812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).