4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;N,N-dimethylformamide

C32H34N6O5 — CID 174715778

About 4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;N,N-dimethylformamide

4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;N,N-dimethylformamide (PubChem CID 174715778) has the molecular formula C32H34N6O5 and a molecular weight of 582.66 g/mol. Its IUPAC name is 4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;N,N-dimethylformamide.

Molecular Properties

• Compound Name: 4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;N,N-dimethylformamide
• PubChem CID: 174715778
• Molecular Formula: C32H34N6O5
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.26
• IUPAC Name: 4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;N,N-dimethylformamide
• SMILES: CN(C)C=O.O=C(Nc1cccc(-c2ncnc3[nH]c(C4=CCN(C(=O)O)CC4)cc23)c1CO)c1ccc(C2CC2)cc1
• InChI: InChI=1S/C29H27N5O4.C3H7NO/c35-15-23-21(2-1-3-24(23)33-28(36)20-8-6-18(7-9-20)17-4-5-17)26-22-14-25(32-27(22)31-16-30-26)19-10-12-34(13-11-19)29(37)38;1-4(2)3-5/h1-3,6-10,14,16-17,35H,4-5,11-13,15H2,(H,33,36)(H,37,38)(H,30,31,32);3H,1-2H3
• InChIKey: GVFOIPPPORKHCH-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 151.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;N,N-dimethylformamide?

The IUPAC name of 4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;N,N-dimethylformamide (CID 174715778) is 4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;N,N-dimethylformamide.

What is the SMILES notation for 4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;N,N-dimethylformamide?

The canonical SMILES for 4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;N,N-dimethylformamide is CN(C)C=O.O=C(Nc1cccc(-c2ncnc3[nH]c(C4=CCN(C(=O)O)CC4)cc23)c1CO)c1ccc(C2CC2)cc1.

What is the InChIKey of 4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;N,N-dimethylformamide?

The InChIKey is GVFOIPPPORKHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4.C3H7NO/c35-15-23-21(2-1-3-24(23)33-28(36)20-8-6-18(7-9-20)17-4-5-17)26-22-14-25(32-27(22)31-16-30-26)19-10-12-34(13-11-19)29(37)38;1-4(2)3-5/h1-3,6-10,14,16-17,35H,4-5,11-13,15H2,(H,33,36)(H,37,38)(H,30,31,32);3H,1-2H3.

What are the key properties of 4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;N,N-dimethylformamide?

4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;N,N-dimethylformamide has a molecular weight of 582.66 g/mol, XLogP of 4.72, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;N,N-dimethylformamide is sourced from PubChem (CID 174715778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).