(1-methylpiperidin-4-yl) N-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate

C28H32ClN11O3 — CID 123702394

About (1-methylpiperidin-4-yl) N-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate

(1-methylpiperidin-4-yl) N-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate (PubChem CID 123702394) has the molecular formula C28H32ClN11O3 and a molecular weight of 606.09 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) N-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (1-methylpiperidin-4-yl) N-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
• PubChem CID: 123702394
• Molecular Formula: C28H32ClN11O3
• Molecular Weight: 606.09 g/mol
• Exact Mass: 605.24
• IUPAC Name: (1-methylpiperidin-4-yl) N-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
• SMILES: CN1CCC(OC(=O)NC2CCN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2O)CC1
• InChI: InChI=1S/C28H32ClN11O3/c1-38-7-4-19(5-8-38)43-28(42)35-20-6-9-39(15-23(20)41)22-11-16(12-30)10-21(24(22)29)34-27-36-25(33-17-2-3-17)26-32-14-18(13-31)40(26)37-27/h10-11,14,17,19-20,23,41H,2-9,15H2,1H3,(H,35,42)(H2,33,34,36,37)
• InChIKey: CQUMWDDJOJMHDV-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 179.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.09
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) N-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate?

The IUPAC name of (1-methylpiperidin-4-yl) N-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate (CID 123702394) is (1-methylpiperidin-4-yl) N-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate.

What is the SMILES notation for (1-methylpiperidin-4-yl) N-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate?

The canonical SMILES for (1-methylpiperidin-4-yl) N-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate is CN1CCC(OC(=O)NC2CCN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2O)CC1.

What is the InChIKey of (1-methylpiperidin-4-yl) N-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate?

The InChIKey is CQUMWDDJOJMHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN11O3/c1-38-7-4-19(5-8-38)43-28(42)35-20-6-9-39(15-23(20)41)22-11-16(12-30)10-21(24(22)29)34-27-36-25(33-17-2-3-17)26-32-14-18(13-31)40(26)37-27/h10-11,14,17,19-20,23,41H,2-9,15H2,1H3,(H,35,42)(H2,33,34,36,37).

What are the key properties of (1-methylpiperidin-4-yl) N-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate?

(1-methylpiperidin-4-yl) N-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate has a molecular weight of 606.09 g/mol, XLogP of 2.60, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpiperidin-4-yl) N-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate is sourced from PubChem (CID 123702394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).