N-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide

C27H31N7O2 — CID 118685308

IUPACN-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N(C)CCN(C)C)cc3OC)nc3[nH]ccc23)c1
InChIInChI=1S/C27H31N7O2/c1-6-24(35)29-19-9-7-8-18(16-19)25-21-12-13-28-26(21)32-27(31-25)30-22-11-10-20(17-23(22)36-5)34(4)15-14-33(2)3/h6-13,16-17H,1,14-15H2,2-5H3,(H,29,35)(H2,28,30,31,32)
InChIKeyISMIIXOOZHPNPW-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.50
Rot. Bonds10

About N-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide

N-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118685308) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID118685308
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC NameN-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N(C)CCN(C)C)cc3OC)nc3[nH]ccc23)c1
InChIInChI=1S/C27H31N7O2/c1-6-24(35)29-19-9-7-8-18(16-19)25-21-12-13-28-26(21)32-27(31-25)30-22-11-10-20(17-23(22)36-5)34(4)15-14-33(2)3/h6-13,16-17H,1,14-15H2,2-5H3,(H,29,35)(H2,28,30,31,32)
InChIKeyISMIIXOOZHPNPW-UHFFFAOYSA-N
XLogP4.50
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide 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 N-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118685308) is N-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N(C)CCN(C)C)cc3OC)nc3[nH]ccc23)c1.
What is the InChIKey of N-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is ISMIIXOOZHPNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-6-24(35)29-19-9-7-8-18(16-19)25-21-12-13-28-26(21)32-27(31-25)30-22-11-10-20(17-23(22)36-5)34(4)15-14-33(2)3/h6-13,16-17H,1,14-15H2,2-5H3,(H,29,35)(H2,28,30,31,32).
What are the key properties of N-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 485.59 g/mol, XLogP of 4.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118685308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).