propan-2-yl N-[2-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate

C27H34ClN7O3 — CID 76668199

About propan-2-yl N-[2-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate

propan-2-yl N-[2-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate (PubChem CID 76668199) has the molecular formula C27H34ClN7O3 and a molecular weight of 540.07 g/mol. Its IUPAC name is propan-2-yl N-[2-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[2-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate
• PubChem CID: 76668199
• Molecular Formula: C27H34ClN7O3
• Molecular Weight: 540.07 g/mol
• Exact Mass: 539.24
• IUPAC Name: propan-2-yl N-[2-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate
• SMILES: Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NC(=O)OC(C)C)cc2nc1N1CCC(N)C1
• InChI: InChI=1S/C27H34ClN7O3/c1-16(2)38-27(37)30-21-8-7-18(28)12-20(21)26(36)34-10-5-4-6-23(34)22-13-24-31-25(17(3)14-35(24)32-22)33-11-9-19(29)15-33/h7-8,12-14,16,19,23H,4-6,9-11,15,29H2,1-3H3,(H,30,37)
• InChIKey: DZGILYGZEBONNE-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 118.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.07
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate?

The IUPAC name of propan-2-yl N-[2-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate (CID 76668199) is propan-2-yl N-[2-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate.

What is the SMILES notation for propan-2-yl N-[2-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate?

The canonical SMILES for propan-2-yl N-[2-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate is Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NC(=O)OC(C)C)cc2nc1N1CCC(N)C1.

What is the InChIKey of propan-2-yl N-[2-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate?

The InChIKey is DZGILYGZEBONNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7O3/c1-16(2)38-27(37)30-21-8-7-18(28)12-20(21)26(36)34-10-5-4-6-23(34)22-13-24-31-25(17(3)14-35(24)32-22)33-11-9-19(29)15-33/h7-8,12-14,16,19,23H,4-6,9-11,15,29H2,1-3H3,(H,30,37).

What are the key properties of propan-2-yl N-[2-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate?

propan-2-yl N-[2-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate has a molecular weight of 540.07 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[2-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate is sourced from PubChem (CID 76668199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).