[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone

C29H32N6O — CID 58072766

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)C4)C3)c(C)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C29H32N6O/c1-4-25-24(8-5-21-6-10-26(30)31-16-21)27(33-19-32-25)22-7-9-23(20(2)15-22)28(36)35-14-12-29(18-35)11-13-34(3)17-29/h6-7,9-10,15-16,19H,4,11-14,17-18H2,1-3H3,(H2,30,31)
InChIKeyXLBIOUYBELFEDJ-UHFFFAOYSA-N
MW480.62 g/mol
LogP3.56
Rot. Bonds3

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone (PubChem CID 58072766) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
PubChem CID58072766
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)C4)C3)c(C)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C29H32N6O/c1-4-25-24(8-5-21-6-10-26(30)31-16-21)27(33-19-32-25)22-7-9-23(20(2)15-22)28(36)35-14-12-29(18-35)11-13-34(3)17-29/h6-7,9-10,15-16,19H,4,11-14,17-18H2,1-3H3,(H2,30,31)
InChIKeyXLBIOUYBELFEDJ-UHFFFAOYSA-N
XLogP3.56
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone (CID 58072766) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)C4)C3)c(C)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone?
The InChIKey is XLBIOUYBELFEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c1-4-25-24(8-5-21-6-10-26(30)31-16-21)27(33-19-32-25)22-7-9-23(20(2)15-22)28(36)35-14-12-29(18-35)11-13-34(3)17-29/h6-7,9-10,15-16,19H,4,11-14,17-18H2,1-3H3,(H2,30,31).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone has a molecular weight of 480.62 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone is sourced from PubChem (CID 58072766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).