[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone

C27H30N6O — CID 58072613

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCC(N(C)C)C3)c(C)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C27H30N6O/c1-5-24-23(9-6-19-7-11-25(28)29-15-19)26(31-17-30-24)20-8-10-22(18(2)14-20)27(34)33-13-12-21(16-33)32(3)4/h7-8,10-11,14-15,17,21H,5,12-13,16H2,1-4H3,(H2,28,29)
InChIKeyLYWAOJLWRHFVIR-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.17
Rot. Bonds4

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 58072613) 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-ethylpyrimidin-4-yl]-2-methylphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID58072613
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCC(N(C)C)C3)c(C)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C27H30N6O/c1-5-24-23(9-6-19-7-11-25(28)29-15-19)26(31-17-30-24)20-8-10-22(18(2)14-20)27(34)33-13-12-21(16-33)32(3)4/h7-8,10-11,14-15,17,21H,5,12-13,16H2,1-4H3,(H2,28,29)
InChIKeyLYWAOJLWRHFVIR-UHFFFAOYSA-N
XLogP3.17
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.17
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]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 58072613) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC(N(C)C)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]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is LYWAOJLWRHFVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-5-24-23(9-6-19-7-11-25(28)29-15-19)26(31-17-30-24)20-8-10-22(18(2)14-20)27(34)33-13-12-21(16-33)32(3)4/h7-8,10-11,14-15,17,21H,5,12-13,16H2,1-4H3,(H2,28,29).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 454.58 g/mol, XLogP of 3.17, 4 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]-[3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58072613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).