2-N-[[1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine

C29H36Cl2N10 — CID 118965240

About 2-N-[[1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine

2-N-[[1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine (PubChem CID 118965240) has the molecular formula C29H36Cl2N10 and a molecular weight of 595.58 g/mol. Its IUPAC name is 2-N-[[1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[[1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine
• PubChem CID: 118965240
• Molecular Formula: C29H36Cl2N10
• Molecular Weight: 595.58 g/mol
• Exact Mass: 594.25
• IUPAC Name: 2-N-[[1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine
• SMILES: Clc1ccc(N2CCN(CCCn3cc(CNc4nc(NC5CCNCC5)c5ccccc5n4)nn3)CC2)cc1Cl
• InChI: InChI=1S/C29H36Cl2N10/c30-25-7-6-23(18-26(25)31)40-16-14-39(15-17-40)12-3-13-41-20-22(37-38-41)19-33-29-35-27-5-2-1-4-24(27)28(36-29)34-21-8-10-32-11-9-21/h1-2,4-7,18,20-21,32H,3,8-17,19H2,(H2,33,34,35,36)
• InChIKey: CMMWKYWPQYUAFO-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 99.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N-[[1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?

The IUPAC name of 2-N-[[1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine (CID 118965240) is 2-N-[[1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine.

What is the SMILES notation for 2-N-[[1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?

The canonical SMILES for 2-N-[[1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine is Clc1ccc(N2CCN(CCCn3cc(CNc4nc(NC5CCNCC5)c5ccccc5n4)nn3)CC2)cc1Cl.

What is the InChIKey of 2-N-[[1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?

The InChIKey is CMMWKYWPQYUAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N10/c30-25-7-6-23(18-26(25)31)40-16-14-39(15-17-40)12-3-13-41-20-22(37-38-41)19-33-29-35-27-5-2-1-4-24(27)28(36-29)34-21-8-10-32-11-9-21/h1-2,4-7,18,20-21,32H,3,8-17,19H2,(H2,33,34,35,36).

What are the key properties of 2-N-[[1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?

2-N-[[1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine has a molecular weight of 595.58 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine is sourced from PubChem (CID 118965240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).