N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-amine

C29H29ClN6 — CID 164821012

About N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-amine

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-amine (PubChem CID 164821012) has the molecular formula C29H29ClN6 and a molecular weight of 497.05 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-amine.

Molecular Properties

• Compound Name: N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-amine
• PubChem CID: 164821012
• Molecular Formula: C29H29ClN6
• Molecular Weight: 497.05 g/mol
• Exact Mass: 496.21
• IUPAC Name: N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-amine
• SMILES: Cc1ccc2[nH]ncc2c1-c1ccc2nc(NC3CCN(Cc4ccc(Cl)cc4)CC3)nc(C)c2c1
• InChI: InChI=1S/C29H29ClN6/c1-18-3-9-27-25(16-31-35-27)28(18)21-6-10-26-24(15-21)19(2)32-29(34-26)33-23-11-13-36(14-12-23)17-20-4-7-22(30)8-5-20/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,31,35)(H,32,33,34)
• InChIKey: ADVGBZSIXBPGFF-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.05
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-amine?

The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-amine (CID 164821012) is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-amine.

What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-amine?

The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-amine is Cc1ccc2[nH]ncc2c1-c1ccc2nc(NC3CCN(Cc4ccc(Cl)cc4)CC3)nc(C)c2c1.

What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-amine?

The InChIKey is ADVGBZSIXBPGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6/c1-18-3-9-27-25(16-31-35-27)28(18)21-6-10-26-24(15-21)19(2)32-29(34-26)33-23-11-13-36(14-12-23)17-20-4-7-22(30)8-5-20/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,31,35)(H,32,33,34).

What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-amine?

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-amine has a molecular weight of 497.05 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-amine is sourced from PubChem (CID 164821012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).