[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C27H29ClN6O — CID 53353854

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C27H29ClN6O/c1-4-24-22(8-5-19-6-10-25(29)30-16-19)26(32-17-31-24)20-7-9-21(23(28)15-20)27(35)34-13-11-33(12-14-34)18(2)3/h6-7,9-10,15-18H,4,11-14H2,1-3H3,(H2,29,30)
InChIKeySALYYPNKGWCXSL-UHFFFAOYSA-N
MW489.02 g/mol
LogP3.90
Rot. Bonds4

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 53353854) has the molecular formula C27H29ClN6O and a molecular weight of 489.02 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID53353854
Molecular FormulaC27H29ClN6O
Molecular Weight489.02 g/mol
Exact Mass488.21
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C27H29ClN6O/c1-4-24-22(8-5-19-6-10-25(29)30-16-19)26(32-17-31-24)20-7-9-21(23(28)15-20)27(35)34-13-11-33(12-14-34)18(2)3/h6-7,9-10,15-18H,4,11-14H2,1-3H3,(H2,29,30)
InChIKeySALYYPNKGWCXSL-UHFFFAOYSA-N
XLogP3.90
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 53.90
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-chlorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 53353854) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is SALYYPNKGWCXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O/c1-4-24-22(8-5-19-6-10-25(29)30-16-19)26(32-17-31-24)20-7-9-21(23(28)15-20)27(35)34-13-11-33(12-14-34)18(2)3/h6-7,9-10,15-18H,4,11-14H2,1-3H3,(H2,29,30).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 489.02 g/mol, XLogP of 3.90, 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-chlorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 53353854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).