7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one

C26H26FN5O — CID 156732619

IUPAC7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCc1cccc(F)c1N1Cc2cnc(NCc3c#cccc3)cc2N(C2CCNCC2)C1=O
InChIInChI=1S/C26H26FN5O/c1-18-6-5-9-22(27)25(18)31-17-20-16-30-24(29-15-19-7-3-2-4-8-19)14-23(20)32(26(31)33)21-10-12-28-13-11-21/h2-3,5-7,9,14,16,21,28H,10-13,15,17H2,1H3,(H,29,30)
InChIKeyWCXJKJZBVFCJPA-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.44
Rot. Bonds5

About 7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one

7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 156732619) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID156732619
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCc1cccc(F)c1N1Cc2cnc(NCc3c#cccc3)cc2N(C2CCNCC2)C1=O
InChIInChI=1S/C26H26FN5O/c1-18-6-5-9-22(27)25(18)31-17-20-16-30-24(29-15-19-7-3-2-4-8-19)14-23(20)32(26(31)33)21-10-12-28-13-11-21/h2-3,5-7,9,14,16,21,28H,10-13,15,17H2,1H3,(H,29,30)
InChIKeyWCXJKJZBVFCJPA-UHFFFAOYSA-N
XLogP4.44
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one (CID 156732619) is 7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one is Cc1cccc(F)c1N1Cc2cnc(NCc3c#cccc3)cc2N(C2CCNCC2)C1=O.
What is the InChIKey of 7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is WCXJKJZBVFCJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-18-6-5-9-22(27)25(18)31-17-20-16-30-24(29-15-19-7-3-2-4-8-19)14-23(20)32(26(31)33)21-10-12-28-13-11-21/h2-3,5-7,9,14,16,21,28H,10-13,15,17H2,1H3,(H,29,30).
What are the key properties of 7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one?
7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 443.53 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 156732619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).