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

C27H27ClN6O — CID 53308739

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C27H27ClN6O/c1-2-24-22(8-3-18-4-10-25(29)30-16-18)26(32-17-31-24)19-5-9-21(23(28)15-19)27(35)34-13-11-33(12-14-34)20-6-7-20/h4-5,9-10,15-17,20H,2,6-7,11-14H2,1H3,(H2,29,30)
InChIKeySJOBNHMHLYWXLM-UHFFFAOYSA-N
MW487.01 g/mol
LogP3.66
Rot. Bonds4

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone (PubChem CID 53308739) has the molecular formula C27H27ClN6O and a molecular weight of 487.01 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone
PubChem CID53308739
Molecular FormulaC27H27ClN6O
Molecular Weight487.01 g/mol
Exact Mass486.19
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C27H27ClN6O/c1-2-24-22(8-3-18-4-10-25(29)30-16-18)26(32-17-31-24)19-5-9-21(23(28)15-19)27(35)34-13-11-33(12-14-34)20-6-7-20/h4-5,9-10,15-17,20H,2,6-7,11-14H2,1H3,(H2,29,30)
InChIKeySJOBNHMHLYWXLM-UHFFFAOYSA-N
XLogP3.66
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.01
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[(Trans-5-Amino-1,3-Dioxan-2-Yl)methyl]-6-[2-Chloro-4-(6-Methylpyridin-2-Yl)phenyl]-2-(Methylamino)pyrido[2,3-D]pyrimidin-7(8h)-One
CID 91664373
6-(2-chloro-4-(6-methylpyrazin-2-yl)phenyl)-8-ethyl-2-((2-(1-methylpiperidin-4-yl)ethyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 71557891
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 34
CID 5327881
6-(2,6-Dichlorophenyl)-8-methyl-2-(pyridin-3-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327887
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 42
CID 5327889
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 43
CID 5327890
Pyrimidine-4-carboxamide, 65
CID 44520946
8-[(Trans-4-Aminocyclohexyl)methyl]-6-[2-Chloro-4-(6-Methylpyrazin-2-Yl)phenyl]-2-(Ethylamino)pyrido[2,3-D]pyrimidin-7(8h)-One
CID 90466181
2''-(2-Chlorophenylamino)-6-piperazin-1-yl[2,4'']bipyridinyl-4-carboxylic Acid Amide
CID 46901544
2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 76286675
2-[(1S)-1-[[6-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 76287568
Pyrimidine-4-carboxamide, 63
CID 44520945

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone (CID 53308739) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)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-cyclopropylpiperazin-1-yl)methanone?
The InChIKey is SJOBNHMHLYWXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O/c1-2-24-22(8-3-18-4-10-25(29)30-16-18)26(32-17-31-24)19-5-9-21(23(28)15-19)27(35)34-13-11-33(12-14-34)20-6-7-20/h4-5,9-10,15-17,20H,2,6-7,11-14H2,1H3,(H2,29,30).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone has a molecular weight of 487.01 g/mol, XLogP of 3.66, 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-cyclopropylpiperazin-1-yl)methanone is sourced from PubChem (CID 53308739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).