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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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).