1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide

C24H24N6O — CID 118240020

About 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide

1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide (PubChem CID 118240020) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide
• PubChem CID: 118240020
• Molecular Formula: C24H24N6O
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.20
• IUPAC Name: 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide
• SMILES: NC(=O)c1cccc2c1cnn2-c1nc2c(c(NCc3ccccc3)n1)CCCCC2
• InChI: InChI=1S/C24H24N6O/c25-22(31)17-11-7-13-21-19(17)15-27-30(21)24-28-20-12-6-2-5-10-18(20)23(29-24)26-14-16-8-3-1-4-9-16/h1,3-4,7-9,11,13,15H,2,5-6,10,12,14H2,(H2,25,31)(H,26,28,29)
• InChIKey: WEOMAPMHHNIABV-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.50
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide?

The IUPAC name of 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide (CID 118240020) is 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide.

What is the SMILES notation for 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide?

The canonical SMILES for 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide is NC(=O)c1cccc2c1cnn2-c1nc2c(c(NCc3ccccc3)n1)CCCCC2.

What is the InChIKey of 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide?

The InChIKey is WEOMAPMHHNIABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c25-22(31)17-11-7-13-21-19(17)15-27-30(21)24-28-20-12-6-2-5-10-18(20)23(29-24)26-14-16-8-3-1-4-9-16/h1,3-4,7-9,11,13,15H,2,5-6,10,12,14H2,(H2,25,31)(H,26,28,29).

What are the key properties of 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide?

1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide has a molecular weight of 412.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide is sourced from PubChem (CID 118240020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).