1-amino-3-[3-[[[2-(1-hydroxypentan-3-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

C47H67N13O3 — CID 167585309

IUPAC1-amino-3-[3-[[[2-(1-hydroxypentan-3-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
SMILESCCC(CCO)Nc1nc(NCc2cccc(CC(=O)CN)c2)n2ncc(C(C)C)c2n1.CCCCc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C24H34N6O.C23H33N7O2/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;1-4-18(8-9-31)27-22-28-21-20(15(2)3)14-26-30(21)23(29-22)25-13-17-7-5-6-16(10-17)11-19(32)12-24/h6,8-9,14,16-17,20H,4-5,7,10-13,15H2,1-3H3,(H2,25,27,28,29);5-7,10,14-15,18,31H,4,8-9,11-13,24H2,1-3H3,(H2,25,27,28,29)
InChIKeyHSJWDYUDONDXNS-UHFFFAOYSA-N
MW862.14 g/mol
LogP7.30
Rot. Bonds21

About 1-amino-3-[3-[[[2-(1-hydroxypentan-3-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

1-amino-3-[3-[[[2-(1-hydroxypentan-3-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;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 167585309) has the molecular formula C47H67N13O3 and a molecular weight of 862.14 g/mol. Its IUPAC name is 1-amino-3-[3-[[[2-(1-hydroxypentan-3-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;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 Name1-amino-3-[3-[[[2-(1-hydroxypentan-3-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;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 CID167585309
Molecular FormulaC47H67N13O3
Molecular Weight862.14 g/mol
Exact Mass861.55
IUPAC Name1-amino-3-[3-[[[2-(1-hydroxypentan-3-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
SMILESCCC(CCO)Nc1nc(NCc2cccc(CC(=O)CN)c2)n2ncc(C(C)C)c2n1.CCCCc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C24H34N6O.C23H33N7O2/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;1-4-18(8-9-31)27-22-28-21-20(15(2)3)14-26-30(21)23(29-22)25-13-17-7-5-6-16(10-17)11-19(32)12-24/h6,8-9,14,16-17,20H,4-5,7,10-13,15H2,1-3H3,(H2,25,27,28,29);5-7,10,14-15,18,31H,4,8-9,11-13,24H2,1-3H3,(H2,25,27,28,29)
InChIKeyHSJWDYUDONDXNS-UHFFFAOYSA-N
XLogP7.30
TPSA206.83 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500862.14
LogP ≤ 57.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 1-amino-3-[3-[[[2-(1-hydroxypentan-3-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-[[[2-(1-hydroxypentan-3-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;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 1-amino-3-[3-[[[2-(1-hydroxypentan-3-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;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 167585309) is 1-amino-3-[3-[[[2-(1-hydroxypentan-3-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;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 1-amino-3-[3-[[[2-(1-hydroxypentan-3-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;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 1-amino-3-[3-[[[2-(1-hydroxypentan-3-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;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 CCC(CCO)Nc1nc(NCc2cccc(CC(=O)CN)c2)n2ncc(C(C)C)c2n1.CCCCc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.
What is the InChIKey of 1-amino-3-[3-[[[2-(1-hydroxypentan-3-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;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 HSJWDYUDONDXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O.C23H33N7O2/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;1-4-18(8-9-31)27-22-28-21-20(15(2)3)14-26-30(21)23(29-22)25-13-17-7-5-6-16(10-17)11-19(32)12-24/h6,8-9,14,16-17,20H,4-5,7,10-13,15H2,1-3H3,(H2,25,27,28,29);5-7,10,14-15,18,31H,4,8-9,11-13,24H2,1-3H3,(H2,25,27,28,29).
What are the key properties of 1-amino-3-[3-[[[2-(1-hydroxypentan-3-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;4-N-[(3-butylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
1-amino-3-[3-[[[2-(1-hydroxypentan-3-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;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 862.14 g/mol, XLogP of 7.30, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-[[[2-(1-hydroxypentan-3-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one;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 167585309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).