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

C29H34N6O2 — CID 58072672

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone
SMILESCCCCN1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2OC)CC1
InChIInChI=1S/C29H34N6O2/c1-4-6-13-34-14-16-35(17-15-34)29(36)24-11-9-22(18-26(24)37-3)28-23(25(5-2)32-20-33-28)10-7-21-8-12-27(30)31-19-21/h8-9,11-12,18-20H,4-6,13-17H2,1-3H3,(H2,30,31)
InChIKeyCRMCETCPMDFMLH-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.65
Rot. Bonds7

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone (PubChem CID 58072672) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone
PubChem CID58072672
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone
SMILESCCCCN1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2OC)CC1
InChIInChI=1S/C29H34N6O2/c1-4-6-13-34-14-16-35(17-15-34)29(36)24-11-9-22(18-26(24)37-3)28-23(25(5-2)32-20-33-28)10-7-21-8-12-27(30)31-19-21/h8-9,11-12,18-20H,4-6,13-17H2,1-3H3,(H2,30,31)
InChIKeyCRMCETCPMDFMLH-UHFFFAOYSA-N
XLogP3.65
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-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-morpholin-4-ylpiperidin-1-yl)methanone
CID 58072570
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 53354249
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-methylpyrimidin-4-yl]phenyl]-(4-butylpiperazin-1-yl)methanone
CID 58072649
[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
[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
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 58072662
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide
CID 58072799
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 58072617
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone
CID 76687271
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 58072953

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone (CID 58072672) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone is CCCCN1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2OC)CC1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone?
The InChIKey is CRMCETCPMDFMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-4-6-13-34-14-16-35(17-15-34)29(36)24-11-9-22(18-26(24)37-3)28-23(25(5-2)32-20-33-28)10-7-21-8-12-27(30)31-19-21/h8-9,11-12,18-20H,4-6,13-17H2,1-3H3,(H2,30,31).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone has a molecular weight of 498.63 g/mol, XLogP of 3.65, 7 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-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone is sourced from PubChem (CID 58072672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).