6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide

C32H31N7O3 — CID 176889230

IUPAC6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESCc1cn2c(-c3ccc(NC(=O)/C=C/CN(C)C)cc3)c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c2cn1
InChIInChI=1S/C32H31N7O3/c1-20-15-16-34-32(36-20)42-25-13-9-22(10-14-25)28-29(31(33)41)26-18-35-21(2)19-39(26)30(28)23-7-11-24(12-8-23)37-27(40)6-5-17-38(3)4/h5-16,18-19H,17H2,1-4H3,(H2,33,41)(H,37,40)/b6-5+
InChIKeyDHCIGYZFMPCQCB-AATRIKPKSA-N
MW561.65 g/mol
LogP5.02
Rot. Bonds9

About 6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide

6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide (PubChem CID 176889230) has the molecular formula C32H31N7O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is 6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide.

Molecular Properties

Compound Name6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide
PubChem CID176889230
Molecular FormulaC32H31N7O3
Molecular Weight561.65 g/mol
Exact Mass561.25
IUPAC Name6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESCc1cn2c(-c3ccc(NC(=O)/C=C/CN(C)C)cc3)c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c2cn1
InChIInChI=1S/C32H31N7O3/c1-20-15-16-34-32(36-20)42-25-13-9-22(10-14-25)28-29(31(33)41)26-18-35-21(2)19-39(26)30(28)23-7-11-24(12-8-23)37-27(40)6-5-17-38(3)4/h5-16,18-19H,17H2,1-4H3,(H2,33,41)(H,37,40)/b6-5+
InChIKeyDHCIGYZFMPCQCB-AATRIKPKSA-N
XLogP5.02
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide
CID 176889233
7-(4-methoxyphenyl)-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide
CID 175985399
(E)-4-(dimethylamino)-N-(6-methyl-3-pyridinyl)but-2-enamide
CID 153303846
1-amino-N-[4-(4-methylpyrimidin-2-yl)oxyphenyl]cyclopentane-1-carboxamide
CID 119340030
7-[4-[(3-fluorooxetan-3-yl)methylcarbamoyl]phenyl]-6-[4-(2-fluoroprop-2-enoylamino)phenyl]-3-methylpyrrolo[1,2-a]pyrazine-8-carboxamide
CID 176889213
N-[4-(4-methylpyrimidin-2-yl)oxyphenyl]piperidine-4-carboxamide
CID 119340024
4-amino-3-methoxy-N-[4-(4-methylpyrimidin-2-yl)oxyphenyl]butanamide
CID 120593856
N-[7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]naphthalen-2-yl]prop-2-enamide
CID 155309475
5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide
CID 163886350
4-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-5-[4-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxamide
CID 175415712
N-[4-(4-methylpyrimidin-2-yl)oxyphenyl]piperidine-2-carboxamide
CID 119340018
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide?
The IUPAC name of 6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide (CID 176889230) is 6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide.
What is the SMILES notation for 6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide?
The canonical SMILES for 6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide is Cc1cn2c(-c3ccc(NC(=O)/C=C/CN(C)C)cc3)c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c2cn1.
What is the InChIKey of 6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide?
The InChIKey is DHCIGYZFMPCQCB-AATRIKPKSA-N. The full InChI is InChI=1S/C32H31N7O3/c1-20-15-16-34-32(36-20)42-25-13-9-22(10-14-25)28-29(31(33)41)26-18-35-21(2)19-39(26)30(28)23-7-11-24(12-8-23)37-27(40)6-5-17-38(3)4/h5-16,18-19H,17H2,1-4H3,(H2,33,41)(H,37,40)/b6-5+.
What are the key properties of 6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide?
6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide is sourced from PubChem (CID 176889230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).