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

C29H32N6O3 — CID 155309571

IUPAC4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC(C)(C)CO)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C29H32N6O3/c1-17(2)27(37)34-21-12-10-19(11-13-21)24-22(23-25(30)32-16-33-26(23)35(24)5)18-6-8-20(9-7-18)28(38)31-14-29(3,4)15-36/h6-13,16,36H,1,14-15H2,2-5H3,(H,31,38)(H,34,37)(H2,30,32,33)
InChIKeyUBGCXZKZNONYOW-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.15
Rot. Bonds8

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

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide (PubChem CID 155309571) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 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-(3-hydroxy-2,2-dimethylpropyl)benzamide.

Molecular Properties

Compound Name4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
PubChem CID155309571
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC(C)(C)CO)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C29H32N6O3/c1-17(2)27(37)34-21-12-10-19(11-13-21)24-22(23-25(30)32-16-33-26(23)35(24)5)18-6-8-20(9-7-18)28(38)31-14-29(3,4)15-36/h6-13,16,36H,1,14-15H2,2-5H3,(H,31,38)(H,34,37)(H2,30,32,33)
InChIKeyUBGCXZKZNONYOW-UHFFFAOYSA-N
XLogP4.15
TPSA135.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3-hydroxy-2,2-dimethylpropyl)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-(3-hydroxy-2,2-dimethylpropyl)benzamide (CID 155309571) is 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3-hydroxy-2,2-dimethylpropyl)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-(3-hydroxy-2,2-dimethylpropyl)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-(3-hydroxy-2,2-dimethylpropyl)benzamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC(C)(C)CO)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-(3-hydroxy-2,2-dimethylpropyl)benzamide?
The InChIKey is UBGCXZKZNONYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-17(2)27(37)34-21-12-10-19(11-13-21)24-22(23-25(30)32-16-33-26(23)35(24)5)18-6-8-20(9-7-18)28(38)31-14-29(3,4)15-36/h6-13,16,36H,1,14-15H2,2-5H3,(H,31,38)(H,34,37)(H2,30,32,33).
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-(3-hydroxy-2,2-dimethylpropyl)benzamide?
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide has a molecular weight of 512.61 g/mol, XLogP of 4.15, 8 rotatable bonds, 4 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-(3-hydroxy-2,2-dimethylpropyl)benzamide is sourced from PubChem (CID 155309571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).