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

C32H32N6O2 — CID 58072827

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-benzylpiperazin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C32H32N6O2/c1-3-28-26(12-9-23-10-14-30(33)34-20-23)31(36-22-35-28)25-11-13-27(29(19-25)40-2)32(39)38-17-15-37(16-18-38)21-24-7-5-4-6-8-24/h4-8,10-11,13-14,19-20,22H,3,15-18,21H2,1-2H3,(H2,33,34)
InChIKeyFODRPAJCMPDSBP-UHFFFAOYSA-N
MW532.65 g/mol
LogP4.05
Rot. Bonds6

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-benzylpiperazin-1-yl)methanone (PubChem CID 58072827) has the molecular formula C32H32N6O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-benzylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-benzylpiperazin-1-yl)methanone
PubChem CID58072827
Molecular FormulaC32H32N6O2
Molecular Weight532.65 g/mol
Exact Mass532.26
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-benzylpiperazin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C32H32N6O2/c1-3-28-26(12-9-23-10-14-30(33)34-20-23)31(36-22-35-28)25-11-13-27(29(19-25)40-2)32(39)38-17-15-37(16-18-38)21-24-7-5-4-6-8-24/h4-8,10-11,13-14,19-20,22H,3,15-18,21H2,1-2H3,(H2,33,34)
InChIKeyFODRPAJCMPDSBP-UHFFFAOYSA-N
XLogP4.05
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxyphenyl]-(4-benzylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-benzylpiperazin-1-yl)methanone (CID 58072827) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-benzylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-benzylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-benzylpiperazin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4ccccc4)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-benzylpiperazin-1-yl)methanone?
The InChIKey is FODRPAJCMPDSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O2/c1-3-28-26(12-9-23-10-14-30(33)34-20-23)31(36-22-35-28)25-11-13-27(29(19-25)40-2)32(39)38-17-15-37(16-18-38)21-24-7-5-4-6-8-24/h4-8,10-11,13-14,19-20,22H,3,15-18,21H2,1-2H3,(H2,33,34).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-benzylpiperazin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-benzylpiperazin-1-yl)methanone has a molecular weight of 532.65 g/mol, XLogP of 4.05, 6 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-benzylpiperazin-1-yl)methanone is sourced from PubChem (CID 58072827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).