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

C27H21N5O2 — CID 162658595

IUPACN-[3-[4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(Oc5ccccc5)cc4)c23)c1
InChIInChI=1S/C27H21N5O2/c1-2-24(33)31-20-8-6-7-18(15-20)23-16-28-26-25(23)27(30-17-29-26)32-19-11-13-22(14-12-19)34-21-9-4-3-5-10-21/h2-17H,1H2,(H,31,33)(H2,28,29,30,32)
InChIKeyYRUJAJBKJMHVCY-UHFFFAOYSA-N
MW447.50 g/mol
LogP6.29
Rot. Bonds7

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

N-[3-[4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 162658595) has the molecular formula C27H21N5O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[3-[4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
PubChem CID162658595
Molecular FormulaC27H21N5O2
Molecular Weight447.50 g/mol
Exact Mass447.17
IUPAC NameN-[3-[4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(Oc5ccccc5)cc4)c23)c1
InChIInChI=1S/C27H21N5O2/c1-2-24(33)31-20-8-6-7-18(15-20)23-16-28-26-25(23)27(30-17-29-26)32-19-11-13-22(14-12-19)34-21-9-4-3-5-10-21/h2-17H,1H2,(H,31,33)(H2,28,29,30,32)
InChIKeyYRUJAJBKJMHVCY-UHFFFAOYSA-N
XLogP6.29
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 162658595) is N-[3-[4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(Oc5ccccc5)cc4)c23)c1.
What is the InChIKey of N-[3-[4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The InChIKey is YRUJAJBKJMHVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2/c1-2-24(33)31-20-8-6-7-18(15-20)23-16-28-26-25(23)27(30-17-29-26)32-19-11-13-22(14-12-19)34-21-9-4-3-5-10-21/h2-17H,1H2,(H,31,33)(H2,28,29,30,32).
What are the key properties of N-[3-[4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
N-[3-[4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 447.50 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162658595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).