N-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

C34H27N5O2 — CID 162647070

IUPACN-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(OC(c5ccccc5)c5ccccc5)cc4)c23)c1
InChIInChI=1S/C34H27N5O2/c1-2-30(40)38-27-15-9-14-25(20-27)29-21-35-33-31(29)34(37-22-36-33)39-26-16-18-28(19-17-26)41-32(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h2-22,32H,1H2,(H,38,40)(H2,35,36,37,39)
InChIKeyMJWAOOZOZOALNY-UHFFFAOYSA-N
MW537.62 g/mol
LogP7.66
Rot. Bonds9

About N-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

N-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 162647070) has the molecular formula C34H27N5O2 and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
PubChem CID162647070
Molecular FormulaC34H27N5O2
Molecular Weight537.62 g/mol
Exact Mass537.22
IUPAC NameN-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(OC(c5ccccc5)c5ccccc5)cc4)c23)c1
InChIInChI=1S/C34H27N5O2/c1-2-30(40)38-27-15-9-14-25(20-27)29-21-35-33-31(29)34(37-22-36-33)39-26-16-18-28(19-17-26)41-32(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h2-22,32H,1H2,(H,38,40)(H2,35,36,37,39)
InChIKeyMJWAOOZOZOALNY-UHFFFAOYSA-N
XLogP7.66
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-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-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 162647070) is N-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(OC(c5ccccc5)c5ccccc5)cc4)c23)c1.
What is the InChIKey of N-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The InChIKey is MJWAOOZOZOALNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5O2/c1-2-30(40)38-27-15-9-14-25(20-27)29-21-35-33-31(29)34(37-22-36-33)39-26-16-18-28(19-17-26)41-32(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h2-22,32H,1H2,(H,38,40)(H2,35,36,37,39).
What are the key properties of N-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
N-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 537.62 g/mol, XLogP of 7.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162647070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).