4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide

C30H33N7O2 — CID 155308949

IUPAC4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC4CCCN4C)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C30H33N7O2/c1-18(2)29(38)35-22-13-11-20(12-14-22)26-24(25-27(31)33-17-34-28(25)37(26)4)19-7-9-21(10-8-19)30(39)32-16-23-6-5-15-36(23)3/h7-14,17,23H,1,5-6,15-16H2,2-4H3,(H,32,39)(H,35,38)(H2,31,33,34)
InChIKeyNUTSOAYJUNWIKK-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.22
Rot. Bonds7

About 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide (PubChem CID 155308949) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
PubChem CID155308949
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC Name4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC4CCCN4C)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C30H33N7O2/c1-18(2)29(38)35-22-13-11-20(12-14-22)26-24(25-27(31)33-17-34-28(25)37(26)4)19-7-9-21(10-8-19)30(39)32-16-23-6-5-15-36(23)3/h7-14,17,23H,1,5-6,15-16H2,2-4H3,(H,32,39)(H,35,38)(H2,31,33,34)
InChIKeyNUTSOAYJUNWIKK-UHFFFAOYSA-N
XLogP4.22
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The IUPAC name of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide (CID 155308949) is 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide.
What is the SMILES notation for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The canonical SMILES for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC4CCCN4C)cc3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The InChIKey is NUTSOAYJUNWIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-18(2)29(38)35-22-13-11-20(12-14-22)26-24(25-27(31)33-17-34-28(25)37(26)4)19-7-9-21(10-8-19)30(39)32-16-23-6-5-15-36(23)3/h7-14,17,23H,1,5-6,15-16H2,2-4H3,(H,32,39)(H,35,38)(H2,31,33,34).
What are the key properties of 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide has a molecular weight of 523.64 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 155308949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).