(3R,4R)-1-methyl-4-[[[4-[(3-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-ol

C22H30N8O3 — CID 170599179

IUPAC(3R,4R)-1-methyl-4-[[[4-[(3-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-ol
SMILESCC(C)c1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(NC[C@H]3CCN(C)C[C@@H]3O)nc12
InChIInChI=1S/C22H30N8O3/c1-14(2)18-12-25-29-20(18)26-21(23-11-16-7-8-28(3)13-19(16)31)27-22(29)24-10-15-5-4-6-17(9-15)30(32)33/h4-6,9,12,14,16,19,31H,7-8,10-11,13H2,1-3H3,(H2,23,24,26,27)/t16-,19+/m1/s1
InChIKeyWEFHSCTWFNHYPU-APWZRJJASA-N
MW454.54 g/mol
LogP2.49
Rot. Bonds8

About (3R,4R)-1-methyl-4-[[[4-[(3-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-ol

(3R,4R)-1-methyl-4-[[[4-[(3-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-ol (PubChem CID 170599179) has the molecular formula C22H30N8O3 and a molecular weight of 454.54 g/mol. Its IUPAC name is (3R,4R)-1-methyl-4-[[[4-[(3-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-methyl-4-[[[4-[(3-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-ol
PubChem CID170599179
Molecular FormulaC22H30N8O3
Molecular Weight454.54 g/mol
Exact Mass454.24
IUPAC Name(3R,4R)-1-methyl-4-[[[4-[(3-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-ol
SMILESCC(C)c1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(NC[C@H]3CCN(C)C[C@@H]3O)nc12
InChIInChI=1S/C22H30N8O3/c1-14(2)18-12-25-29-20(18)26-21(23-11-16-7-8-28(3)13-19(16)31)27-22(29)24-10-15-5-4-6-17(9-15)30(32)33/h4-6,9,12,14,16,19,31H,7-8,10-11,13H2,1-3H3,(H2,23,24,26,27)/t16-,19+/m1/s1
InChIKeyWEFHSCTWFNHYPU-APWZRJJASA-N
XLogP2.49
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 170358091
tert-butyl 5-[[4-[(2-chloro-5-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2,2-dimethylpiperidine-1-carboxylate
CID 170358327
N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61207923
N-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pyrrolidine-3-carboxamide
CID 122517813
4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 167585310
N-[3-[[[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 170599228
N-[[3-(cycloheptylmethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 159180690
N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide
CID 161457222
2-[[4-(benzylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol
CID 68937540
N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylazetidine-2-carboxamide
CID 122536931
1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
CID 62316930
2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide
CID 170358267

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-methyl-4-[[[4-[(3-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-1-methyl-4-[[[4-[(3-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-ol (CID 170599179) is (3R,4R)-1-methyl-4-[[[4-[(3-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-methyl-4-[[[4-[(3-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-methyl-4-[[[4-[(3-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-ol is CC(C)c1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(NC[C@H]3CCN(C)C[C@@H]3O)nc12.
What is the InChIKey of (3R,4R)-1-methyl-4-[[[4-[(3-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-ol?
The InChIKey is WEFHSCTWFNHYPU-APWZRJJASA-N. The full InChI is InChI=1S/C22H30N8O3/c1-14(2)18-12-25-29-20(18)26-21(23-11-16-7-8-28(3)13-19(16)31)27-22(29)24-10-15-5-4-6-17(9-15)30(32)33/h4-6,9,12,14,16,19,31H,7-8,10-11,13H2,1-3H3,(H2,23,24,26,27)/t16-,19+/m1/s1.
What are the key properties of (3R,4R)-1-methyl-4-[[[4-[(3-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-ol?
(3R,4R)-1-methyl-4-[[[4-[(3-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-ol has a molecular weight of 454.54 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-methyl-4-[[[4-[(3-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 170599179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).