[5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone

C24H22ClN5O — CID 58072779

IUPAC[5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone
SMILESCc1ncnc(-c2ccc(Cl)c(C(=O)N3CCCCC3)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H22ClN5O/c1-16-19(8-5-17-6-10-22(26)27-14-17)23(29-15-28-16)18-7-9-21(25)20(13-18)24(31)30-11-3-2-4-12-30/h6-7,9-10,13-15H,2-4,11-12H2,1H3,(H2,26,27)
InChIKeyOCOYKCIBRDWTBL-UHFFFAOYSA-N
MW431.93 g/mol
LogP4.11
Rot. Bonds2

About [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone

[5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone (PubChem CID 58072779) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone
PubChem CID58072779
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name[5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone
SMILESCc1ncnc(-c2ccc(Cl)c(C(=O)N3CCCCC3)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H22ClN5O/c1-16-19(8-5-17-6-10-22(26)27-14-17)23(29-15-28-16)18-7-9-21(25)20(13-18)24(31)30-11-3-2-4-12-30/h6-7,9-10,13-15H,2-4,11-12H2,1H3,(H2,26,27)
InChIKeyOCOYKCIBRDWTBL-UHFFFAOYSA-N
XLogP4.11
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone (CID 58072779) is [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone is Cc1ncnc(-c2ccc(Cl)c(C(=O)N3CCCCC3)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone?
The InChIKey is OCOYKCIBRDWTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O/c1-16-19(8-5-17-6-10-22(26)27-14-17)23(29-15-28-16)18-7-9-21(25)20(13-18)24(31)30-11-3-2-4-12-30/h6-7,9-10,13-15H,2-4,11-12H2,1H3,(H2,26,27).
What are the key properties of [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone?
[5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone has a molecular weight of 431.93 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorophenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 58072779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).