N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methoxyphenyl]prop-2-enamide

C29H26N6O3 — CID 155309054

IUPACN-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c3c(N)ncnc3n2C)cc1OC
InChIInChI=1S/C29H26N6O3/c1-5-23(36)34-21-14-11-19(15-22(21)37-4)27-25(26-28(30)31-16-32-29(26)35(27)3)18-9-12-20(13-10-18)38-24-8-6-7-17(2)33-24/h5-16H,1H2,2-4H3,(H,34,36)(H2,30,31,32)
InChIKeyQTXMAAOSUJWUBV-UHFFFAOYSA-N
MW506.57 g/mol
LogP5.51
Rot. Bonds7

About N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methoxyphenyl]prop-2-enamide

N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methoxyphenyl]prop-2-enamide (PubChem CID 155309054) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methoxyphenyl]prop-2-enamide
PubChem CID155309054
Molecular FormulaC29H26N6O3
Molecular Weight506.57 g/mol
Exact Mass506.21
IUPAC NameN-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c3c(N)ncnc3n2C)cc1OC
InChIInChI=1S/C29H26N6O3/c1-5-23(36)34-21-14-11-19(15-22(21)37-4)27-25(26-28(30)31-16-32-29(26)35(27)3)18-9-12-20(13-10-18)38-24-8-6-7-17(2)33-24/h5-16H,1H2,2-4H3,(H,34,36)(H2,30,31,32)
InChIKeyQTXMAAOSUJWUBV-UHFFFAOYSA-N
XLogP5.51
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methoxyphenyl]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-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methoxyphenyl]prop-2-enamide (CID 155309054) is N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c3c(N)ncnc3n2C)cc1OC.
What is the InChIKey of N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methoxyphenyl]prop-2-enamide?
The InChIKey is QTXMAAOSUJWUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3/c1-5-23(36)34-21-14-11-19(15-22(21)37-4)27-25(26-28(30)31-16-32-29(26)35(27)3)18-9-12-20(13-10-18)38-24-8-6-7-17(2)33-24/h5-16H,1H2,2-4H3,(H,34,36)(H2,30,31,32).
What are the key properties of N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methoxyphenyl]prop-2-enamide?
N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methoxyphenyl]prop-2-enamide has a molecular weight of 506.57 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155309054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).