5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C30H35F3N8O3 — CID 67161124

IUPAC5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C/c3[nH]c(C)c(C(=O)NCCN4CCCC4)c3C)c3c2nc(N)nc3C(F)(F)F)c1C
InChIInChI=1S/C30H35F3N8O3/c1-15-13-36-21(17(3)24(15)44-5)14-41-26-23(25(30(31,32)33)38-29(34)39-26)19(28(41)43)12-20-16(2)22(18(4)37-20)27(42)35-8-11-40-9-6-7-10-40/h12-13,37H,6-11,14H2,1-5H3,(H,35,42)(H2,34,38,39)/b19-12-
InChIKeyOLSMDONBEUBKDW-UNOMPAQXSA-N
MW612.66 g/mol
LogP3.96
Rot. Bonds8

About 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 67161124) has the molecular formula C30H35F3N8O3 and a molecular weight of 612.66 g/mol. Its IUPAC name is 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID67161124
Molecular FormulaC30H35F3N8O3
Molecular Weight612.66 g/mol
Exact Mass612.28
IUPAC Name5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C/c3[nH]c(C)c(C(=O)NCCN4CCCC4)c3C)c3c2nc(N)nc3C(F)(F)F)c1C
InChIInChI=1S/C30H35F3N8O3/c1-15-13-36-21(17(3)24(15)44-5)14-41-26-23(25(30(31,32)33)38-29(34)39-26)19(28(41)43)12-20-16(2)22(18(4)37-20)27(42)35-8-11-40-9-6-7-10-40/h12-13,37H,6-11,14H2,1-5H3,(H,35,42)(H2,34,38,39)/b19-12-
InChIKeyOLSMDONBEUBKDW-UNOMPAQXSA-N
XLogP3.96
TPSA142.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.66
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 67161124) is 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is COc1c(C)cnc(CN2C(=O)/C(=C/c3[nH]c(C)c(C(=O)NCCN4CCCC4)c3C)c3c2nc(N)nc3C(F)(F)F)c1C.
What is the InChIKey of 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is OLSMDONBEUBKDW-UNOMPAQXSA-N. The full InChI is InChI=1S/C30H35F3N8O3/c1-15-13-36-21(17(3)24(15)44-5)14-41-26-23(25(30(31,32)33)38-29(34)39-26)19(28(41)43)12-20-16(2)22(18(4)37-20)27(42)35-8-11-40-9-6-7-10-40/h12-13,37H,6-11,14H2,1-5H3,(H,35,42)(H2,34,38,39)/b19-12-.
What are the key properties of 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 612.66 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 67161124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).