2-[[4-[[(5-chloro-2-cyanopyrimidin-4-yl)-cyclopentylamino]carbamoyl]phenyl]methyl-propan-2-ylamino]ethyl-(2,3,3-trimethylbutan-2-yl)carbamic acid

C31H44ClN7O3 — CID 68537689

About 2-[[4-[[(5-chloro-2-cyanopyrimidin-4-yl)-cyclopentylamino]carbamoyl]phenyl]methyl-propan-2-ylamino]ethyl-(2,3,3-trimethylbutan-2-yl)carbamic acid

2-[[4-[[(5-chloro-2-cyanopyrimidin-4-yl)-cyclopentylamino]carbamoyl]phenyl]methyl-propan-2-ylamino]ethyl-(2,3,3-trimethylbutan-2-yl)carbamic acid (PubChem CID 68537689) has the molecular formula C31H44ClN7O3 and a molecular weight of 598.19 g/mol. Its IUPAC name is 2-[[4-[[(5-chloro-2-cyanopyrimidin-4-yl)-cyclopentylamino]carbamoyl]phenyl]methyl-propan-2-ylamino]ethyl-(2,3,3-trimethylbutan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: 2-[[4-[[(5-chloro-2-cyanopyrimidin-4-yl)-cyclopentylamino]carbamoyl]phenyl]methyl-propan-2-ylamino]ethyl-(2,3,3-trimethylbutan-2-yl)carbamic acid
• PubChem CID: 68537689
• Molecular Formula: C31H44ClN7O3
• Molecular Weight: 598.19 g/mol
• Exact Mass: 597.32
• IUPAC Name: 2-[[4-[[(5-chloro-2-cyanopyrimidin-4-yl)-cyclopentylamino]carbamoyl]phenyl]methyl-propan-2-ylamino]ethyl-(2,3,3-trimethylbutan-2-yl)carbamic acid
• SMILES: CC(C)N(CCN(C(=O)O)C(C)(C)C(C)(C)C)Cc1ccc(C(=O)NN(c2nc(C#N)ncc2Cl)C2CCCC2)cc1
• InChI: InChI=1S/C31H44ClN7O3/c1-21(2)37(16-17-38(29(41)42)31(6,7)30(3,4)5)20-22-12-14-23(15-13-22)28(40)36-39(24-10-8-9-11-24)27-25(32)19-34-26(18-33)35-27/h12-15,19,21,24H,8-11,16-17,20H2,1-7H3,(H,36,40)(H,41,42)
• InChIKey: XLFUAFBSRLCLEU-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 125.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.19
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(5-chloro-2-cyanopyrimidin-4-yl)-cyclopentylamino]carbamoyl]phenyl]methyl-propan-2-ylamino]ethyl-(2,3,3-trimethylbutan-2-yl)carbamic acid?

The IUPAC name of 2-[[4-[[(5-chloro-2-cyanopyrimidin-4-yl)-cyclopentylamino]carbamoyl]phenyl]methyl-propan-2-ylamino]ethyl-(2,3,3-trimethylbutan-2-yl)carbamic acid (CID 68537689) is 2-[[4-[[(5-chloro-2-cyanopyrimidin-4-yl)-cyclopentylamino]carbamoyl]phenyl]methyl-propan-2-ylamino]ethyl-(2,3,3-trimethylbutan-2-yl)carbamic acid.

What is the SMILES notation for 2-[[4-[[(5-chloro-2-cyanopyrimidin-4-yl)-cyclopentylamino]carbamoyl]phenyl]methyl-propan-2-ylamino]ethyl-(2,3,3-trimethylbutan-2-yl)carbamic acid?

The canonical SMILES for 2-[[4-[[(5-chloro-2-cyanopyrimidin-4-yl)-cyclopentylamino]carbamoyl]phenyl]methyl-propan-2-ylamino]ethyl-(2,3,3-trimethylbutan-2-yl)carbamic acid is CC(C)N(CCN(C(=O)O)C(C)(C)C(C)(C)C)Cc1ccc(C(=O)NN(c2nc(C#N)ncc2Cl)C2CCCC2)cc1.

What is the InChIKey of 2-[[4-[[(5-chloro-2-cyanopyrimidin-4-yl)-cyclopentylamino]carbamoyl]phenyl]methyl-propan-2-ylamino]ethyl-(2,3,3-trimethylbutan-2-yl)carbamic acid?

The InChIKey is XLFUAFBSRLCLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN7O3/c1-21(2)37(16-17-38(29(41)42)31(6,7)30(3,4)5)20-22-12-14-23(15-13-22)28(40)36-39(24-10-8-9-11-24)27-25(32)19-34-26(18-33)35-27/h12-15,19,21,24H,8-11,16-17,20H2,1-7H3,(H,36,40)(H,41,42).

What are the key properties of 2-[[4-[[(5-chloro-2-cyanopyrimidin-4-yl)-cyclopentylamino]carbamoyl]phenyl]methyl-propan-2-ylamino]ethyl-(2,3,3-trimethylbutan-2-yl)carbamic acid?

2-[[4-[[(5-chloro-2-cyanopyrimidin-4-yl)-cyclopentylamino]carbamoyl]phenyl]methyl-propan-2-ylamino]ethyl-(2,3,3-trimethylbutan-2-yl)carbamic acid has a molecular weight of 598.19 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(5-chloro-2-cyanopyrimidin-4-yl)-cyclopentylamino]carbamoyl]phenyl]methyl-propan-2-ylamino]ethyl-(2,3,3-trimethylbutan-2-yl)carbamic acid is sourced from PubChem (CID 68537689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).