5,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C29H28F3N7O3 — CID 118336507

IUPAC5,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc2c(OCc3c(F)ccc(F)c3F)cccn2c1-c1nc2c(c(C(=O)N3CCN(C)CC3)n1)C(C)(C)C(=O)N2
InChIInChI=1S/C29H28F3N7O3/c1-15-23(39-9-5-6-19(26(39)33-15)42-14-16-17(30)7-8-18(31)21(16)32)25-34-22(27(40)38-12-10-37(4)11-13-38)20-24(35-25)36-28(41)29(20,2)3/h5-9H,10-14H2,1-4H3,(H,34,35,36,41)
InChIKeyYBTICUMRMZLWTM-UHFFFAOYSA-N
MW579.58 g/mol
LogP3.71
Rot. Bonds5

About 5,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

5,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118336507) has the molecular formula C29H28F3N7O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is 5,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name5,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID118336507
Molecular FormulaC29H28F3N7O3
Molecular Weight579.58 g/mol
Exact Mass579.22
IUPAC Name5,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc2c(OCc3c(F)ccc(F)c3F)cccn2c1-c1nc2c(c(C(=O)N3CCN(C)CC3)n1)C(C)(C)C(=O)N2
InChIInChI=1S/C29H28F3N7O3/c1-15-23(39-9-5-6-19(26(39)33-15)42-14-16-17(30)7-8-18(31)21(16)32)25-34-22(27(40)38-12-10-37(4)11-13-38)20-24(35-25)36-28(41)29(20,2)3/h5-9H,10-14H2,1-4H3,(H,34,35,36,41)
InChIKeyYBTICUMRMZLWTM-UHFFFAOYSA-N
XLogP3.71
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one 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 5,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 5,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118336507) is 5,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 5,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 5,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc2c(OCc3c(F)ccc(F)c3F)cccn2c1-c1nc2c(c(C(=O)N3CCN(C)CC3)n1)C(C)(C)C(=O)N2.
What is the InChIKey of 5,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is YBTICUMRMZLWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O3/c1-15-23(39-9-5-6-19(26(39)33-15)42-14-16-17(30)7-8-18(31)21(16)32)25-34-22(27(40)38-12-10-37(4)11-13-38)20-24(35-25)36-28(41)29(20,2)3/h5-9H,10-14H2,1-4H3,(H,34,35,36,41).
What are the key properties of 5,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
5,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 579.58 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118336507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).