2-[4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C20H27ClN8O — CID 18226062

IUPAC2-[4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESNc1nc(CN2CCN(CC(=O)N3CCCC3)CC2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H27ClN8O/c21-15-3-5-16(6-4-15)23-20-25-17(24-19(22)26-20)13-27-9-11-28(12-10-27)14-18(30)29-7-1-2-8-29/h3-6H,1-2,7-14H2,(H3,22,23,24,25,26)
InChIKeyJRFCIKADZDELJF-UHFFFAOYSA-N
MW430.94 g/mol
LogP1.59
Rot. Bonds6

About 2-[4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 18226062) has the molecular formula C20H27ClN8O and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-[4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID18226062
Molecular FormulaC20H27ClN8O
Molecular Weight430.94 g/mol
Exact Mass430.20
IUPAC Name2-[4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESNc1nc(CN2CCN(CC(=O)N3CCCC3)CC2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H27ClN8O/c21-15-3-5-16(6-4-15)23-20-25-17(24-19(22)26-20)13-27-9-11-28(12-10-27)14-18(30)29-7-1-2-8-29/h3-6H,1-2,7-14H2,(H3,22,23,24,25,26)
InChIKeyJRFCIKADZDELJF-UHFFFAOYSA-N
XLogP1.59
TPSA103.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 753517
2-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 58716688
1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-ol
CID 110880190
ethyl 4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-4-ium-1-carboxylate
CID 7220126
1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 56526559
2-[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 134018590
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-[(4-chlorophenyl)methyl]-1,3,5-triazine-2,4-diamine
CID 66507575
1,2-bis[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 122195196
6-(pyrrolidin-1-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 130685335
4-amino-6-(4-chloroanilino)-1,3,5-triazine-2-carbohydrazide
CID 127030100
6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 86892456
2-N-(3-chloro-4-methylphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 666419

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 18226062) is 2-[4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is Nc1nc(CN2CCN(CC(=O)N3CCCC3)CC2)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is JRFCIKADZDELJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN8O/c21-15-3-5-16(6-4-15)23-20-25-17(24-19(22)26-20)13-27-9-11-28(12-10-27)14-18(30)29-7-1-2-8-29/h3-6H,1-2,7-14H2,(H3,22,23,24,25,26).
What are the key properties of 2-[4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 430.94 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 18226062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).