5-[4-[[4-(aminomethyl)piperazin-1-yl]methyl]phenyl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine

C24H25Cl2N9 — CID 58180015

About 5-[4-[[4-(aminomethyl)piperazin-1-yl]methyl]phenyl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine

5-[4-[[4-(aminomethyl)piperazin-1-yl]methyl]phenyl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine (PubChem CID 58180015) has the molecular formula C24H25Cl2N9 and a molecular weight of 510.43 g/mol. Its IUPAC name is 5-[4-[[4-(aminomethyl)piperazin-1-yl]methyl]phenyl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[4-[[4-(aminomethyl)piperazin-1-yl]methyl]phenyl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine
• PubChem CID: 58180015
• Molecular Formula: C24H25Cl2N9
• Molecular Weight: 510.43 g/mol
• Exact Mass: 509.16
• IUPAC Name: 5-[4-[[4-(aminomethyl)piperazin-1-yl]methyl]phenyl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine
• SMILES: NCN1CCN(Cc2ccc(-c3cnc(N)c(-c4nnnn4-c4cccc(Cl)c4Cl)c3)cc2)CC1
• InChI: InChI=1S/C24H25Cl2N9/c25-20-2-1-3-21(22(20)26)35-24(30-31-32-35)19-12-18(13-29-23(19)28)17-6-4-16(5-7-17)14-33-8-10-34(15-27)11-9-33/h1-7,12-13H,8-11,14-15,27H2,(H2,28,29)
• InChIKey: QBUWZWHQBNHWAK-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 115.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.43
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(aminomethyl)piperazin-1-yl]methyl]phenyl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine?

The IUPAC name of 5-[4-[[4-(aminomethyl)piperazin-1-yl]methyl]phenyl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine (CID 58180015) is 5-[4-[[4-(aminomethyl)piperazin-1-yl]methyl]phenyl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine.

What is the SMILES notation for 5-[4-[[4-(aminomethyl)piperazin-1-yl]methyl]phenyl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine?

The canonical SMILES for 5-[4-[[4-(aminomethyl)piperazin-1-yl]methyl]phenyl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine is NCN1CCN(Cc2ccc(-c3cnc(N)c(-c4nnnn4-c4cccc(Cl)c4Cl)c3)cc2)CC1.

What is the InChIKey of 5-[4-[[4-(aminomethyl)piperazin-1-yl]methyl]phenyl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine?

The InChIKey is QBUWZWHQBNHWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N9/c25-20-2-1-3-21(22(20)26)35-24(30-31-32-35)19-12-18(13-29-23(19)28)17-6-4-16(5-7-17)14-33-8-10-34(15-27)11-9-33/h1-7,12-13H,8-11,14-15,27H2,(H2,28,29).

What are the key properties of 5-[4-[[4-(aminomethyl)piperazin-1-yl]methyl]phenyl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine?

5-[4-[[4-(aminomethyl)piperazin-1-yl]methyl]phenyl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine has a molecular weight of 510.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-(aminomethyl)piperazin-1-yl]methyl]phenyl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 58180015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).