4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-methylbenzoic acid;hydrochloride

C26H32ClN9O3 — CID 169210598

IUPAC4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-methylbenzoic acid;hydrochloride
SMILESCc1cc(C(=O)O)ccc1N1CCN(C[C@@H]2CCCN(c3nc(N)n4nc(-c5ccco5)nc4n3)C2)CC1.Cl
InChIInChI=1S/C26H31N9O3.ClH/c1-17-14-19(23(36)37)6-7-20(17)33-11-9-32(10-12-33)15-18-4-2-8-34(16-18)25-29-24(27)35-26(30-25)28-22(31-35)21-5-3-13-38-21;/h3,5-7,13-14,18H,2,4,8-12,15-16H2,1H3,(H,36,37)(H2,27,28,29,30,31);1H/t18-;/m0./s1
InChIKeyBOPHAYLXNYCSKJ-FERBBOLQSA-N
MW554.06 g/mol
LogP2.83
Rot. Bonds6

About 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-methylbenzoic acid;hydrochloride

4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-methylbenzoic acid;hydrochloride (PubChem CID 169210598) has the molecular formula C26H32ClN9O3 and a molecular weight of 554.06 g/mol. Its IUPAC name is 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-methylbenzoic acid;hydrochloride
PubChem CID169210598
Molecular FormulaC26H32ClN9O3
Molecular Weight554.06 g/mol
Exact Mass553.23
IUPAC Name4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-methylbenzoic acid;hydrochloride
SMILESCc1cc(C(=O)O)ccc1N1CCN(C[C@@H]2CCCN(c3nc(N)n4nc(-c5ccco5)nc4n3)C2)CC1.Cl
InChIInChI=1S/C26H31N9O3.ClH/c1-17-14-19(23(36)37)6-7-20(17)33-11-9-32(10-12-33)15-18-4-2-8-34(16-18)25-29-24(27)35-26(30-25)28-22(31-35)21-5-3-13-38-21;/h3,5-7,13-14,18H,2,4,8-12,15-16H2,1H3,(H,36,37)(H2,27,28,29,30,31);1H/t18-;/m0./s1
InChIKeyBOPHAYLXNYCSKJ-FERBBOLQSA-N
XLogP2.83
TPSA142.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.06
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-methylbenzoic acid;hydrochloride with MolForge

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Related Compounds

4-[4-[[(3R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]benzamide
CID 169210544
methyl 2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]benzoate
CID 169210548
6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 169210671
5-[4-[[1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-fluorobenzoic acid;hydrochloride
CID 170164097
2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 169210692
3-[1-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]-1,2-oxazole-5-carboxylic acid
CID 169210628
4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-nitrobenzoic acid
CID 169210634
2-(furan-2-yl)-5-[3-[[4-(3-nitro-4-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169210602
2-(furan-2-yl)-5-[3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 170164174
5-[3-[[4-(4-chloro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169210507
3-[4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-fluorophenoxy]propane-1-sulfonamide
CID 169210690
2-(furan-2-yl)-5-[(3R)-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169210655

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-methylbenzoic acid;hydrochloride?
The IUPAC name of 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-methylbenzoic acid;hydrochloride (CID 169210598) is 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-methylbenzoic acid;hydrochloride?
The canonical SMILES for 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-methylbenzoic acid;hydrochloride is Cc1cc(C(=O)O)ccc1N1CCN(C[C@@H]2CCCN(c3nc(N)n4nc(-c5ccco5)nc4n3)C2)CC1.Cl.
What is the InChIKey of 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-methylbenzoic acid;hydrochloride?
The InChIKey is BOPHAYLXNYCSKJ-FERBBOLQSA-N. The full InChI is InChI=1S/C26H31N9O3.ClH/c1-17-14-19(23(36)37)6-7-20(17)33-11-9-32(10-12-33)15-18-4-2-8-34(16-18)25-29-24(27)35-26(30-25)28-22(31-35)21-5-3-13-38-21;/h3,5-7,13-14,18H,2,4,8-12,15-16H2,1H3,(H,36,37)(H2,27,28,29,30,31);1H/t18-;/m0./s1.
What are the key properties of 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-methylbenzoic acid;hydrochloride?
4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-methylbenzoic acid;hydrochloride has a molecular weight of 554.06 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 169210598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).