2-[3-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-2-methyl-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propanamide

C30H35N7O2 — CID 171431566

About 2-[3-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-2-methyl-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propanamide

2-[3-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-2-methyl-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propanamide (PubChem CID 171431566) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 2-[3-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-2-methyl-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[3-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-2-methyl-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propanamide
• PubChem CID: 171431566
• Molecular Formula: C30H35N7O2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.29
• IUPAC Name: 2-[3-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-2-methyl-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propanamide
• SMILES: CC(C)(C(=O)Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1)c1cccc(N2CC[C@H](N)C2)c1
• InChI: InChI=1S/C30H35N7O2/c1-30(2,21-4-3-5-24(16-21)37-11-10-22(31)18-37)29(38)34-23-8-6-20(7-9-23)26-17-25-27(35-26)32-19-33-28(25)36-12-14-39-15-13-36/h3-9,16-17,19,22H,10-15,18,31H2,1-2H3,(H,34,38)(H,32,33,35)/t22-/m0/s1
• InChIKey: JCHVVZITZZNBLG-QFIPXVFZSA-N
• XLogP: 3.92
• TPSA: 112.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-2-methyl-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propanamide?

The IUPAC name of 2-[3-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-2-methyl-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propanamide (CID 171431566) is 2-[3-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-2-methyl-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propanamide.

What is the SMILES notation for 2-[3-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-2-methyl-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propanamide?

The canonical SMILES for 2-[3-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-2-methyl-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propanamide is CC(C)(C(=O)Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1)c1cccc(N2CC[C@H](N)C2)c1.

What is the InChIKey of 2-[3-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-2-methyl-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propanamide?

The InChIKey is JCHVVZITZZNBLG-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-30(2,21-4-3-5-24(16-21)37-11-10-22(31)18-37)29(38)34-23-8-6-20(7-9-23)26-17-25-27(35-26)32-19-33-28(25)36-12-14-39-15-13-36/h3-9,16-17,19,22H,10-15,18,31H2,1-2H3,(H,34,38)(H,32,33,35)/t22-/m0/s1.

What are the key properties of 2-[3-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-2-methyl-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propanamide?

2-[3-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-2-methyl-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propanamide has a molecular weight of 525.66 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-2-methyl-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propanamide is sourced from PubChem (CID 171431566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).