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

C30H34N6O3 — CID 58072550

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C30H34N6O3/c1-3-26-24(7-4-21-5-9-28(31)32-19-21)29(34-20-33-26)22-6-8-25(27(18-22)38-2)30(37)36-14-12-35(13-15-36)23-10-16-39-17-11-23/h5-6,8-9,18-20,23H,3,10-17H2,1-2H3,(H2,31,32)
InChIKeySSAOLUQEPNDEQO-UHFFFAOYSA-N
MW526.64 g/mol
LogP3.03
Rot. Bonds5

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone (PubChem CID 58072550) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
PubChem CID58072550
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C30H34N6O3/c1-3-26-24(7-4-21-5-9-28(31)32-19-21)29(34-20-33-26)22-6-8-25(27(18-22)38-2)30(37)36-14-12-35(13-15-36)23-10-16-39-17-11-23/h5-6,8-9,18-20,23H,3,10-17H2,1-2H3,(H2,31,32)
InChIKeySSAOLUQEPNDEQO-UHFFFAOYSA-N
XLogP3.03
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-(2-pyridinylmethyl)-
CID 44520951
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520964
2-(2,5-Dimethoxyphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]quinoline
CID 3237504
2-Methoxy-N-[3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 10157645
3-Methyl-4-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328103
N-(cyanomethyl)-2-methoxy-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide
CID 25060927
N-(3-isopropylphenyl)-4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 44440291
(4-Methoxy-3-(pyridin-2-ylethynyl)phenyl)(4-(5-methylpyridin-2-yl)piperazin-1-yl)methanone
CID 44516014
N-(2-aminophenyl)-4-((4-(3-(2-morpholinoethoxy)phenyl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570973
(4-Methoxy-3-(pyridin-2-ylethynyl)phenyl)(4-(pyridin-2-yl)piperazin-1-yl)methanone
CID 50942116
7-[2-[[5-(4-Ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,3-dihydrochromen-4-one
CID 168280849
4-[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethyl-4-pyrimidinyl]-2-methoxybenzoyl]-2-piperazinone
CID 58072539

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone (CID 58072550) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?
The InChIKey is SSAOLUQEPNDEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-3-26-24(7-4-21-5-9-28(31)32-19-21)29(34-20-33-26)22-6-8-25(27(18-22)38-2)30(37)36-14-12-35(13-15-36)23-10-16-39-17-11-23/h5-6,8-9,18-20,23H,3,10-17H2,1-2H3,(H2,31,32).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone has a molecular weight of 526.64 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(oxan-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 58072550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).