(E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide

C27H28ClN7O — CID 71263118

IUPAC(E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide
SMILESCCN(C/C=C/C(=O)N(C)c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1)C1CC1
InChIInChI=1S/C27H28ClN7O/c1-3-34(21-12-13-21)16-4-5-23(36)33(2)20-10-14-22(15-11-20)35-27-24(26(29)30-17-31-27)25(32-35)18-6-8-19(28)9-7-18/h4-11,14-15,17,21H,3,12-13,16H2,1-2H3,(H2,29,30,31)/b5-4+
InChIKeyYTQFVQBCTQCIJV-SNAWJCMRSA-N
MW502.02 g/mol
LogP4.72
Rot. Bonds8

About (E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide

(E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide (PubChem CID 71263118) has the molecular formula C27H28ClN7O and a molecular weight of 502.02 g/mol. Its IUPAC name is (E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide
PubChem CID71263118
Molecular FormulaC27H28ClN7O
Molecular Weight502.02 g/mol
Exact Mass501.20
IUPAC Name(E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide
SMILESCCN(C/C=C/C(=O)N(C)c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1)C1CC1
InChIInChI=1S/C27H28ClN7O/c1-3-34(21-12-13-21)16-4-5-23(36)33(2)20-10-14-22(15-11-20)35-27-24(26(29)30-17-31-27)25(32-35)18-6-8-19(28)9-7-18/h4-11,14-15,17,21H,3,12-13,16H2,1-2H3,(H2,29,30,31)/b5-4+
InChIKeyYTQFVQBCTQCIJV-SNAWJCMRSA-N
XLogP4.72
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide (CID 71263118) is (E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide is CCN(C/C=C/C(=O)N(C)c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1)C1CC1.
What is the InChIKey of (E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide?
The InChIKey is YTQFVQBCTQCIJV-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H28ClN7O/c1-3-34(21-12-13-21)16-4-5-23(36)33(2)20-10-14-22(15-11-20)35-27-24(26(29)30-17-31-27)25(32-35)18-6-8-19(28)9-7-18/h4-11,14-15,17,21H,3,12-13,16H2,1-2H3,(H2,29,30,31)/b5-4+.
What are the key properties of (E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide?
(E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide has a molecular weight of 502.02 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide is sourced from PubChem (CID 71263118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).