4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol

C21H29N7O — CID 122536987

IUPAC4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol
SMILESCC(C)c1cnn2c(NCc3cccc(N)c3)nc(NC3CCC(O)CC3)nc12
InChIInChI=1S/C21H29N7O/c1-13(2)18-12-24-28-19(18)26-20(25-16-6-8-17(29)9-7-16)27-21(28)23-11-14-4-3-5-15(22)10-14/h3-5,10,12-13,16-17,29H,6-9,11,22H2,1-2H3,(H2,23,25,26,27)
InChIKeyPIXOWLDSIARRCM-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.16
Rot. Bonds6

About 4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol

4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol (PubChem CID 122536987) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol
PubChem CID122536987
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol
SMILESCC(C)c1cnn2c(NCc3cccc(N)c3)nc(NC3CCC(O)CC3)nc12
InChIInChI=1S/C21H29N7O/c1-13(2)18-12-24-28-19(18)26-20(25-16-6-8-17(29)9-7-16)27-21(28)23-11-14-4-3-5-15(22)10-14/h3-5,10,12-13,16-17,29H,6-9,11,22H2,1-2H3,(H2,23,25,26,27)
InChIKeyPIXOWLDSIARRCM-UHFFFAOYSA-N
XLogP3.16
TPSA113.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one
CID 159809950
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-[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
4-N-[(5-amino-2-ethylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(2-ethyl-5-methylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 159386772
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
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-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-(prop-2-enoylamino)benzamide
CID 122517746
N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-propanoylmorpholine-3-carboxamide
CID 166679727
(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
2-[[4-(benzylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol
CID 68937540
1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]azetidine-2-carboxamide
CID 122517778
3-[(1E)-buta-1,3-dienyl]imino-2-imino-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propanamide
CID 145151029

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol (CID 122536987) is 4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol is CC(C)c1cnn2c(NCc3cccc(N)c3)nc(NC3CCC(O)CC3)nc12.
What is the InChIKey of 4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is PIXOWLDSIARRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-13(2)18-12-24-28-19(18)26-20(25-16-6-8-17(29)9-7-16)27-21(28)23-11-14-4-3-5-15(22)10-14/h3-5,10,12-13,16-17,29H,6-9,11,22H2,1-2H3,(H2,23,25,26,27).
What are the key properties of 4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol?
4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 395.51 g/mol, XLogP of 3.16, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 122536987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).