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

C23H31N7O2 — CID 159809950

IUPAC1-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
SMILESCC(C)c1cnn2c(NCc3cccc(CC(=O)CN)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C23H31N7O2/c1-15(2)20-14-26-30-21(20)28-22(27-18-6-8-32-9-7-18)29-23(30)25-13-17-5-3-4-16(10-17)11-19(31)12-24/h3-5,10,14-15,18H,6-9,11-13,24H2,1-2H3,(H2,25,27,28,29)
InChIKeyOSOSBTASFLIXTR-UHFFFAOYSA-N
MW437.55 g/mol
LogP2.52
Rot. Bonds9

About 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

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 (PubChem CID 159809950) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID159809950
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name1-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
SMILESCC(C)c1cnn2c(NCc3cccc(CC(=O)CN)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C23H31N7O2/c1-15(2)20-14-26-30-21(20)28-22(27-18-6-8-32-9-7-18)29-23(30)25-13-17-5-3-4-16(10-17)11-19(31)12-24/h3-5,10,14-15,18H,6-9,11-13,24H2,1-2H3,(H2,25,27,28,29)
InChIKeyOSOSBTASFLIXTR-UHFFFAOYSA-N
XLogP2.52
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 167585310
4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol
CID 122536987
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-(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
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]-4-propanoylmorpholine-3-carboxamide
CID 166679727
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
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
buta-1,3-diene;2-[4-methyl-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone
CID 167536921
(E)-N-[4-(dimethylamino)-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]but-2-enamide
CID 156758636
N-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-2-carboxamide
CID 122536941

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cnn2c(NCc3cccc(CC(=O)CN)c3)nc(NC3CCOCC3)nc12.
What is the InChIKey of 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?
The InChIKey is OSOSBTASFLIXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-15(2)20-14-26-30-21(20)28-22(27-18-6-8-32-9-7-18)29-23(30)25-13-17-5-3-4-16(10-17)11-19(31)12-24/h3-5,10,14-15,18H,6-9,11-13,24H2,1-2H3,(H2,25,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 437.55 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159809950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).