N-[[4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide

C22H31ClN6O — CID 165408161

About N-[[4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide

N-[[4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide (PubChem CID 165408161) has the molecular formula C22H31ClN6O and a molecular weight of 430.98 g/mol. Its IUPAC name is N-[[4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
• PubChem CID: 165408161
• Molecular Formula: C22H31ClN6O
• Molecular Weight: 430.98 g/mol
• Exact Mass: 430.22
• IUPAC Name: N-[[4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
• SMILES: Cc1ccc(C2NCC(CNC(=O)C3(C#N)CC3)C(N3CC[C@@H](CN)C3)N2)cc1Cl
• InChI: InChI=1S/C22H31ClN6O/c1-14-2-3-16(8-18(14)23)19-26-10-17(11-27-21(30)22(13-25)5-6-22)20(28-19)29-7-4-15(9-24)12-29/h2-3,8,15,17,19-20,26,28H,4-7,9-12,24H2,1H3,(H,27,30)/t15-,17?,19?,20?/m0/s1
• InChIKey: ZTZWRRNBIIAGBF-SQXDMPNOSA-N
• XLogP: 1.48
• TPSA: 106.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.98
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide?

The IUPAC name of N-[[4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide (CID 165408161) is N-[[4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide.

What is the SMILES notation for N-[[4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide?

The canonical SMILES for N-[[4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide is Cc1ccc(C2NCC(CNC(=O)C3(C#N)CC3)C(N3CC[C@@H](CN)C3)N2)cc1Cl.

What is the InChIKey of N-[[4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide?

The InChIKey is ZTZWRRNBIIAGBF-SQXDMPNOSA-N. The full InChI is InChI=1S/C22H31ClN6O/c1-14-2-3-16(8-18(14)23)19-26-10-17(11-27-21(30)22(13-25)5-6-22)20(28-19)29-7-4-15(9-24)12-29/h2-3,8,15,17,19-20,26,28H,4-7,9-12,24H2,1H3,(H,27,30)/t15-,17?,19?,20?/m0/s1.

What are the key properties of N-[[4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide?

N-[[4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide has a molecular weight of 430.98 g/mol, XLogP of 1.48, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 165408161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).