4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-imidazol-1-ylpropyl)butanamide

C28H29N7O2 — CID 142649825

IUPAC4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-imidazol-1-ylpropyl)butanamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2CCCC(=O)NCCCn1ccnc1
InChIInChI=1S/C28H29N7O2/c29-27-26-24(21-9-11-23(12-10-21)37-22-6-2-1-3-7-22)18-35(28(26)33-19-32-27)16-4-8-25(36)31-13-5-15-34-17-14-30-20-34/h1-3,6-7,9-12,14,17-20H,4-5,8,13,15-16H2,(H,31,36)(H2,29,32,33)
InChIKeyYTHVECSEOLWXNK-UHFFFAOYSA-N
MW495.59 g/mol
LogP4.66
Rot. Bonds11

About 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-imidazol-1-ylpropyl)butanamide

4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-imidazol-1-ylpropyl)butanamide (PubChem CID 142649825) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-imidazol-1-ylpropyl)butanamide.

Molecular Properties

Compound Name4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-imidazol-1-ylpropyl)butanamide
PubChem CID142649825
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-imidazol-1-ylpropyl)butanamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2CCCC(=O)NCCCn1ccnc1
InChIInChI=1S/C28H29N7O2/c29-27-26-24(21-9-11-23(12-10-21)37-22-6-2-1-3-7-22)18-35(28(26)33-19-32-27)16-4-8-25(36)31-13-5-15-34-17-14-30-20-34/h1-3,6-7,9-12,14,17-20H,4-5,8,13,15-16H2,(H,31,36)(H2,29,32,33)
InChIKeyYTHVECSEOLWXNK-UHFFFAOYSA-N
XLogP4.66
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[bis(2-aminoethyl)amino]ethyl]propanamide
CID 70208372
2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,3-dihydroxypropyl)acetamide
CID 22736196
N-(3-imidazol-1-ylpropyl)-4-(4-methylphenoxy)butanamide
CID 21367237
3-(2-aminophenyl)-N-(3-imidazol-1-ylpropyl)propanamide
CID 43309055
N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide
CID 35513194
2-(2-aminophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide
CID 28993548
2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol
CID 19597498
7-amino-N-(3-imidazol-1-ylpropyl)heptanamide
CID 28994147
N-(3-imidazol-1-ylpropyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 35325611
1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324255
N-[2-(4-aminophenoxy)ethyl]-3-imidazol-1-ylpropanamide
CID 63237758
N-(3-imidazol-1-ylpropyl)-2-pyridin-2-ylacetamide
CID 110468194

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-imidazol-1-ylpropyl)butanamide?
The IUPAC name of 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-imidazol-1-ylpropyl)butanamide (CID 142649825) is 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-imidazol-1-ylpropyl)butanamide.
What is the SMILES notation for 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-imidazol-1-ylpropyl)butanamide?
The canonical SMILES for 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-imidazol-1-ylpropyl)butanamide is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2CCCC(=O)NCCCn1ccnc1.
What is the InChIKey of 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-imidazol-1-ylpropyl)butanamide?
The InChIKey is YTHVECSEOLWXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c29-27-26-24(21-9-11-23(12-10-21)37-22-6-2-1-3-7-22)18-35(28(26)33-19-32-27)16-4-8-25(36)31-13-5-15-34-17-14-30-20-34/h1-3,6-7,9-12,14,17-20H,4-5,8,13,15-16H2,(H,31,36)(H2,29,32,33).
What are the key properties of 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-imidazol-1-ylpropyl)butanamide?
4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-imidazol-1-ylpropyl)butanamide has a molecular weight of 495.59 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-imidazol-1-ylpropyl)butanamide is sourced from PubChem (CID 142649825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).