[6'-oxo-7'-(6-piperidin-1-yl-3-pyridinyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate

C25H30F3N7O2 — CID 177284533

About [6'-oxo-7'-(6-piperidin-1-yl-3-pyridinyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate

[6'-oxo-7'-(6-piperidin-1-yl-3-pyridinyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate (PubChem CID 177284533) has the molecular formula C25H30F3N7O2 and a molecular weight of 517.56 g/mol. Its IUPAC name is [6'-oxo-7'-(6-piperidin-1-yl-3-pyridinyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate.

Molecular Properties

• Compound Name: [6'-oxo-7'-(6-piperidin-1-yl-3-pyridinyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
• PubChem CID: 177284533
• Molecular Formula: C25H30F3N7O2
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.24
• IUPAC Name: [6'-oxo-7'-(6-piperidin-1-yl-3-pyridinyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
• SMILES: [H]/N=C(/OCc1ncc2c(n1)N(c1ccc(N3CCCCC3)nc1)C(=O)C21CC1)N(CC(F)(F)F)C(C)C
• InChI: InChI=1S/C25H30F3N7O2/c1-16(2)34(15-25(26,27)28)23(29)37-14-19-30-13-18-21(32-19)35(22(36)24(18)8-9-24)17-6-7-20(31-12-17)33-10-4-3-5-11-33/h6-7,12-13,16,29H,3-5,8-11,14-15H2,1-2H3/b29-23+
• InChIKey: KBVZYMDUDVGFJB-BYNJWEBRSA-N
• XLogP: 4.30
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6'-oxo-7'-(6-piperidin-1-yl-3-pyridinyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?

The IUPAC name of [6'-oxo-7'-(6-piperidin-1-yl-3-pyridinyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate (CID 177284533) is [6'-oxo-7'-(6-piperidin-1-yl-3-pyridinyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate.

What is the SMILES notation for [6'-oxo-7'-(6-piperidin-1-yl-3-pyridinyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?

The canonical SMILES for [6'-oxo-7'-(6-piperidin-1-yl-3-pyridinyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate is [H]/N=C(/OCc1ncc2c(n1)N(c1ccc(N3CCCCC3)nc1)C(=O)C21CC1)N(CC(F)(F)F)C(C)C.

What is the InChIKey of [6'-oxo-7'-(6-piperidin-1-yl-3-pyridinyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?

The InChIKey is KBVZYMDUDVGFJB-BYNJWEBRSA-N. The full InChI is InChI=1S/C25H30F3N7O2/c1-16(2)34(15-25(26,27)28)23(29)37-14-19-30-13-18-21(32-19)35(22(36)24(18)8-9-24)17-6-7-20(31-12-17)33-10-4-3-5-11-33/h6-7,12-13,16,29H,3-5,8-11,14-15H2,1-2H3/b29-23+.

What are the key properties of [6'-oxo-7'-(6-piperidin-1-yl-3-pyridinyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate?

[6'-oxo-7'-(6-piperidin-1-yl-3-pyridinyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate has a molecular weight of 517.56 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6'-oxo-7'-(6-piperidin-1-yl-3-pyridinyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate is sourced from PubChem (CID 177284533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).