[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone

C28H30N6O2 — CID 58072574

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
SMILESCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)cc2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C28H30N6O2/c1-20-25(8-2-21-3-9-26(29)30-18-21)27(32-19-31-20)22-4-6-23(7-5-22)28(35)34-14-12-33(13-15-34)24-10-16-36-17-11-24/h3-7,9,18-19,24H,10-17H2,1H3,(H2,29,30)
InChIKeyIWIHZDXCNSYBLL-UHFFFAOYSA-N
MW482.59 g/mol
LogP2.77
Rot. Bonds3

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone (PubChem CID 58072574) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
PubChem CID58072574
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
SMILESCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)cc2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C28H30N6O2/c1-20-25(8-2-21-3-9-26(29)30-18-21)27(32-19-31-20)22-4-6-23(7-5-22)28(35)34-14-12-33(13-15-34)24-10-16-36-17-11-24/h3-7,9,18-19,24H,10-17H2,1H3,(H2,29,30)
InChIKeyIWIHZDXCNSYBLL-UHFFFAOYSA-N
XLogP2.77
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone 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 [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone (CID 58072574) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone is Cc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)cc2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?
The InChIKey is IWIHZDXCNSYBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-20-25(8-2-21-3-9-26(29)30-18-21)27(32-19-31-20)22-4-6-23(7-5-22)28(35)34-14-12-33(13-15-34)24-10-16-36-17-11-24/h3-7,9,18-19,24H,10-17H2,1H3,(H2,29,30).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone has a molecular weight of 482.59 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 58072574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).