[4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone

C32H37FN6O — CID 58073026

IUPAC[4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C
InChIInChI=1S/C32H37FN6O/c1-3-29-27(13-9-24-11-14-30(34)37-22(24)2)31(36-21-35-29)25-10-12-26(28(33)19-25)32(40)39-17-15-38(16-18-39)20-23-7-5-4-6-8-23/h10-12,14,19,21,23H,3-8,15-18,20H2,1-2H3,(H2,34,37)
InChIKeyKQADCJDLQBEAMN-UHFFFAOYSA-N
MW540.69 g/mol
LogP4.87
Rot. Bonds5

About [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone

[4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone (PubChem CID 58073026) has the molecular formula C32H37FN6O and a molecular weight of 540.69 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone
PubChem CID58073026
Molecular FormulaC32H37FN6O
Molecular Weight540.69 g/mol
Exact Mass540.30
IUPAC Name[4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C
InChIInChI=1S/C32H37FN6O/c1-3-29-27(13-9-24-11-14-30(34)37-22(24)2)31(36-21-35-29)25-10-12-26(28(33)19-25)32(40)39-17-15-38(16-18-39)20-23-7-5-4-6-8-23/h10-12,14,19,21,23H,3-8,15-18,20H2,1-2H3,(H2,34,37)
InChIKeyKQADCJDLQBEAMN-UHFFFAOYSA-N
XLogP4.87
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.87
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-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone (CID 58073026) is [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C.
What is the InChIKey of [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone?
The InChIKey is KQADCJDLQBEAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O/c1-3-29-27(13-9-24-11-14-30(34)37-22(24)2)31(36-21-35-29)25-10-12-26(28(33)19-25)32(40)39-17-15-38(16-18-39)20-23-7-5-4-6-8-23/h10-12,14,19,21,23H,3-8,15-18,20H2,1-2H3,(H2,34,37).
What are the key properties of [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone?
[4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone has a molecular weight of 540.69 g/mol, XLogP of 4.87, 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-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58073026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).