[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone

C30H33ClN6O — CID 58072651

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C30H33ClN6O/c1-3-26-24(7-4-21-5-9-27(32)33-19-21)28(35-20-34-26)22-6-8-23(25(31)18-22)29(38)37-16-12-30(13-17-37)10-14-36(2)15-11-30/h5-6,8-9,18-20H,3,10-17H2,1-2H3,(H2,32,33)
InChIKeyGHHYFYAVCPATPG-UHFFFAOYSA-N
MW529.09 g/mol
LogP4.68
Rot. Bonds3

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone (PubChem CID 58072651) has the molecular formula C30H33ClN6O and a molecular weight of 529.09 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone
PubChem CID58072651
Molecular FormulaC30H33ClN6O
Molecular Weight529.09 g/mol
Exact Mass528.24
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C30H33ClN6O/c1-3-26-24(7-4-21-5-9-27(32)33-19-21)28(35-20-34-26)22-6-8-23(25(31)18-22)29(38)37-16-12-30(13-17-37)10-14-36(2)15-11-30/h5-6,8-9,18-20H,3,10-17H2,1-2H3,(H2,32,33)
InChIKeyGHHYFYAVCPATPG-UHFFFAOYSA-N
XLogP4.68
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.09
LogP ≤ 54.68
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-chlorophenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone (CID 58072651) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone?
The InChIKey is GHHYFYAVCPATPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O/c1-3-26-24(7-4-21-5-9-27(32)33-19-21)28(35-20-34-26)22-6-8-23(25(31)18-22)29(38)37-16-12-30(13-17-37)10-14-36(2)15-11-30/h5-6,8-9,18-20H,3,10-17H2,1-2H3,(H2,32,33).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone has a molecular weight of 529.09 g/mol, XLogP of 4.68, 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-chlorophenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone is sourced from PubChem (CID 58072651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).