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

C23H21N5O2 — CID 155309539

IUPACN-[4-[4-amino-5-(3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2c(-c3cccc(OC)c3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C23H21N5O2/c1-4-18(29)27-16-10-8-14(9-11-16)21-19(15-6-5-7-17(12-15)30-3)20-22(24)25-13-26-23(20)28(21)2/h4-13H,1H2,2-3H3,(H,27,29)(H2,24,25,26)
InChIKeyKRPVWYSHAXPFNX-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.02
Rot. Bonds5

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

N-[4-[4-amino-5-(3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide (PubChem CID 155309539) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[4-[4-amino-5-(3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-5-(3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
PubChem CID155309539
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC NameN-[4-[4-amino-5-(3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2c(-c3cccc(OC)c3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C23H21N5O2/c1-4-18(29)27-16-10-8-14(9-11-16)21-19(15-6-5-7-17(12-15)30-3)20-22(24)25-13-26-23(20)28(21)2/h4-13H,1H2,2-3H3,(H,27,29)(H2,24,25,26)
InChIKeyKRPVWYSHAXPFNX-UHFFFAOYSA-N
XLogP4.02
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-amino-7-methyl-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155308917
N-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155308891
N-[7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]naphthalen-2-yl]prop-2-enamide
CID 155309475
N-[4-[4-methoxy-5-[3-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 171617403
N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155308743
N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155309008
N-[4-[4-amino-5-(3,4-diethoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309509
N-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]but-2-ynamide
CID 155308895
N-[4-[4-amino-7-methyl-5-(6-oxo-3H-pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 169422773
N-[4-[4-amino-5-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155308926
N-[4-[4-amino-5-[4-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 169284280
N-[4-[4-amino-5-[4-[(6-cyano-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanamide
CID 155309160

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-(3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-amino-5-(3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide (CID 155309539) is N-[4-[4-amino-5-(3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-5-(3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-amino-5-(3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2c(-c3cccc(OC)c3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-5-(3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
The InChIKey is KRPVWYSHAXPFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-4-18(29)27-16-10-8-14(9-11-16)21-19(15-6-5-7-17(12-15)30-3)20-22(24)25-13-26-23(20)28(21)2/h4-13H,1H2,2-3H3,(H,27,29)(H2,24,25,26).
What are the key properties of N-[4-[4-amino-5-(3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
N-[4-[4-amino-5-(3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide has a molecular weight of 399.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-(3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155309539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).