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

C27H28N6O3 — CID 155308748

IUPAC4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3-hydroxypropyl)benzamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCCCO)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C27H28N6O3/c1-16(2)26(35)32-20-11-9-18(10-12-20)23-21(22-24(28)30-15-31-25(22)33(23)3)17-5-7-19(8-6-17)27(36)29-13-4-14-34/h5-12,15,34H,1,4,13-14H2,2-3H3,(H,29,36)(H,32,35)(H2,28,30,31)
InChIKeyVBSLDJGPXXNQCW-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.51
Rot. Bonds8

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

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3-hydroxypropyl)benzamide (PubChem CID 155308748) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 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-hydroxypropyl)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-hydroxypropyl)benzamide
PubChem CID155308748
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3-hydroxypropyl)benzamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCCCO)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C27H28N6O3/c1-16(2)26(35)32-20-11-9-18(10-12-20)23-21(22-24(28)30-15-31-25(22)33(23)3)17-5-7-19(8-6-17)27(36)29-13-4-14-34/h5-12,15,34H,1,4,13-14H2,2-3H3,(H,29,36)(H,32,35)(H2,28,30,31)
InChIKeyVBSLDJGPXXNQCW-UHFFFAOYSA-N
XLogP3.51
TPSA135.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hydroxypropyl)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-hydroxypropyl)benzamide (CID 155308748) is 4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3-hydroxypropyl)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-hydroxypropyl)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-hydroxypropyl)benzamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCCCO)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-hydroxypropyl)benzamide?
The InChIKey is VBSLDJGPXXNQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-16(2)26(35)32-20-11-9-18(10-12-20)23-21(22-24(28)30-15-31-25(22)33(23)3)17-5-7-19(8-6-17)27(36)29-13-4-14-34/h5-12,15,34H,1,4,13-14H2,2-3H3,(H,29,36)(H,32,35)(H2,28,30,31).
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-hydroxypropyl)benzamide?
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3-hydroxypropyl)benzamide has a molecular weight of 484.56 g/mol, XLogP of 3.51, 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-hydroxypropyl)benzamide is sourced from PubChem (CID 155308748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).