4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

C24H34N6O — CID 167585310

IUPAC4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
SMILESCCCCc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C24H34N6O/c1-4-5-7-18-8-6-9-19(14-18)15-25-24-29-23(27-20-10-12-31-13-11-20)28-22-21(17(2)3)16-26-30(22)24/h6,8-9,14,16-17,20H,4-5,7,10-13,15H2,1-3H3,(H2,25,27,28,29)
InChIKeyWYYIHYWUCCFPSM-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.79
Rot. Bonds9

About 4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (PubChem CID 167585310) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is 4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
PubChem CID167585310
Molecular FormulaC24H34N6O
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC Name4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
SMILESCCCCc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C24H34N6O/c1-4-5-7-18-8-6-9-19(14-18)15-25-24-29-23(27-20-10-12-31-13-11-20)28-22-21(17(2)3)16-26-30(22)24/h6,8-9,14,16-17,20H,4-5,7,10-13,15H2,1-3H3,(H2,25,27,28,29)
InChIKeyWYYIHYWUCCFPSM-UHFFFAOYSA-N
XLogP4.79
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
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-[[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]-4-propanoylmorpholine-3-carboxamide
CID 166679727
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]-1-prop-2-enoylazetidine-2-carboxamide
CID 122536931
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
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
2-N-(oxan-4-yl)-4-N-(piperidin-4-ylmethyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 122517837
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
(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 4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The IUPAC name of 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) is 4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.
What is the SMILES notation for 4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The canonical SMILES for 4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is CCCCc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.
What is the InChIKey of 4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The InChIKey is WYYIHYWUCCFPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O/c1-4-5-7-18-8-6-9-19(14-18)15-25-24-29-23(27-20-10-12-31-13-11-20)28-22-21(17(2)3)16-26-30(22)24/h6,8-9,14,16-17,20H,4-5,7,10-13,15H2,1-3H3,(H2,25,27,28,29).
What are the key properties of 4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine has a molecular weight of 422.58 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is sourced from PubChem (CID 167585310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).