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

C27H30N6O — CID 58072649

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-(4-butylpiperazin-1-yl)methanone
SMILESCCCCN1CCN(C(=O)c2ccc(-c3ncnc(C)c3C#Cc3ccc(N)nc3)cc2)CC1
InChIInChI=1S/C27H30N6O/c1-3-4-13-32-14-16-33(17-15-32)27(34)23-9-7-22(8-10-23)26-24(20(2)30-19-31-26)11-5-21-6-12-25(28)29-18-21/h6-10,12,18-19H,3-4,13-17H2,1-2H3,(H2,28,29)
InChIKeyVMWIOSJZNCHWFQ-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.39
Rot. Bonds5

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-(4-butylpiperazin-1-yl)methanone (PubChem CID 58072649) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-(4-butylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-(4-butylpiperazin-1-yl)methanone
PubChem CID58072649
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-(4-butylpiperazin-1-yl)methanone
SMILESCCCCN1CCN(C(=O)c2ccc(-c3ncnc(C)c3C#Cc3ccc(N)nc3)cc2)CC1
InChIInChI=1S/C27H30N6O/c1-3-4-13-32-14-16-33(17-15-32)27(34)23-9-7-22(8-10-23)26-24(20(2)30-19-31-26)11-5-21-6-12-25(28)29-18-21/h6-10,12,18-19H,3-4,13-17H2,1-2H3,(H2,28,29)
InChIKeyVMWIOSJZNCHWFQ-UHFFFAOYSA-N
XLogP3.39
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid
CID 58072596
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-butylpiperazin-1-yl)methanone
CID 53353761
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone
CID 58072672
5-[2-[4-methyl-6-(6-methyl-3-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine
CID 58072968
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 53354249
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 58072811
2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 58072858
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 58073075
methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate
CID 58513426
[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone
CID 46932206
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
CID 58072834
tert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 66705985

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-(4-butylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-(4-butylpiperazin-1-yl)methanone (CID 58072649) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-(4-butylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-(4-butylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-(4-butylpiperazin-1-yl)methanone is CCCCN1CCN(C(=O)c2ccc(-c3ncnc(C)c3C#Cc3ccc(N)nc3)cc2)CC1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-(4-butylpiperazin-1-yl)methanone?
The InChIKey is VMWIOSJZNCHWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-3-4-13-32-14-16-33(17-15-32)27(34)23-9-7-22(8-10-23)26-24(20(2)30-19-31-26)11-5-21-6-12-25(28)29-18-21/h6-10,12,18-19H,3-4,13-17H2,1-2H3,(H2,28,29).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-(4-butylpiperazin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-(4-butylpiperazin-1-yl)methanone has a molecular weight of 454.58 g/mol, XLogP of 3.39, 5 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-methylpyrimidin-4-yl]phenyl]-(4-butylpiperazin-1-yl)methanone is sourced from PubChem (CID 58072649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).