7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H32N6O3 — CID 136970145

IUPAC7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C/C=C/C(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21
InChIInChI=1S/C31H32N6O3/c1-36(2)20-8-13-27(38)34-25-12-7-6-11-24(25)26-18-19-33-31-28(30(32)39)29(35-37(26)31)21-14-16-23(17-15-21)40-22-9-4-3-5-10-22/h3-17,26,33H,18-20H2,1-2H3,(H2,32,39)(H,34,38)/b13-8+
InChIKeyMXEJDZYBVYIGMP-MDWZMJQESA-N
MW536.64 g/mol
LogP4.90
Rot. Bonds9

About 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136970145) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136970145
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC Name7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C/C=C/C(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21
InChIInChI=1S/C31H32N6O3/c1-36(2)20-8-13-27(38)34-25-12-7-6-11-24(25)26-18-19-33-31-28(30(32)39)29(35-37(26)31)21-14-16-23(17-15-21)40-22-9-4-3-5-10-22/h3-17,26,33H,18-20H2,1-2H3,(H2,32,39)(H,34,38)/b13-8+
InChIKeyMXEJDZYBVYIGMP-MDWZMJQESA-N
XLogP4.90
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 54.90
H-Bond Donors ≤ 53
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 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136970145) is 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)C/C=C/C(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21.
What is the InChIKey of 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MXEJDZYBVYIGMP-MDWZMJQESA-N. The full InChI is InChI=1S/C31H32N6O3/c1-36(2)20-8-13-27(38)34-25-12-7-6-11-24(25)26-18-19-33-31-28(30(32)39)29(35-37(26)31)21-14-16-23(17-15-21)40-22-9-4-3-5-10-22/h3-17,26,33H,18-20H2,1-2H3,(H2,32,39)(H,34,38)/b13-8+.
What are the key properties of 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 536.64 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136970145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).