N-(2-cyclopropylethyl)-3-(2-piperidin-1-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-N-propylbenzamide

C31H38N6O — CID 163803737

About N-(2-cyclopropylethyl)-3-(2-piperidin-1-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-N-propylbenzamide

N-(2-cyclopropylethyl)-3-(2-piperidin-1-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-N-propylbenzamide (PubChem CID 163803737) has the molecular formula C31H38N6O and a molecular weight of 510.69 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-3-(2-piperidin-1-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-N-propylbenzamide.

Molecular Properties

• Compound Name: N-(2-cyclopropylethyl)-3-(2-piperidin-1-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-N-propylbenzamide
• PubChem CID: 163803737
• Molecular Formula: C31H38N6O
• Molecular Weight: 510.69 g/mol
• Exact Mass: 510.31
• IUPAC Name: N-(2-cyclopropylethyl)-3-(2-piperidin-1-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-N-propylbenzamide
• SMILES: CCCN(CCC1CC1)C(=O)c1cccc(-c2nc(N3CCCCC3)nc3c2CCN3c2cccnc2)c1
• InChI: InChI=1S/C31H38N6O/c1-2-16-35(19-13-23-11-12-23)30(38)25-9-6-8-24(21-25)28-27-14-20-37(26-10-7-15-32-22-26)29(27)34-31(33-28)36-17-4-3-5-18-36/h6-10,15,21-23H,2-5,11-14,16-20H2,1H3
• InChIKey: NHEWLQHCTWYRFS-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 65.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.69
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylethyl)-3-(2-piperidin-1-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-N-propylbenzamide?

The IUPAC name of N-(2-cyclopropylethyl)-3-(2-piperidin-1-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-N-propylbenzamide (CID 163803737) is N-(2-cyclopropylethyl)-3-(2-piperidin-1-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-N-propylbenzamide.

What is the SMILES notation for N-(2-cyclopropylethyl)-3-(2-piperidin-1-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-N-propylbenzamide?

The canonical SMILES for N-(2-cyclopropylethyl)-3-(2-piperidin-1-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-N-propylbenzamide is CCCN(CCC1CC1)C(=O)c1cccc(-c2nc(N3CCCCC3)nc3c2CCN3c2cccnc2)c1.

What is the InChIKey of N-(2-cyclopropylethyl)-3-(2-piperidin-1-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-N-propylbenzamide?

The InChIKey is NHEWLQHCTWYRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O/c1-2-16-35(19-13-23-11-12-23)30(38)25-9-6-8-24(21-25)28-27-14-20-37(26-10-7-15-32-22-26)29(27)34-31(33-28)36-17-4-3-5-18-36/h6-10,15,21-23H,2-5,11-14,16-20H2,1H3.

What are the key properties of N-(2-cyclopropylethyl)-3-(2-piperidin-1-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-N-propylbenzamide?

N-(2-cyclopropylethyl)-3-(2-piperidin-1-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-N-propylbenzamide has a molecular weight of 510.69 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyclopropylethyl)-3-(2-piperidin-1-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-N-propylbenzamide is sourced from PubChem (CID 163803737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).