N-[4-[[[2-(1-hydroxybutan-2-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetamide

C21H29N7O2 — CID 176896942

IUPACN-[4-[[[2-(1-hydroxybutan-2-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetamide
SMILESCCC(CO)Nc1nc(NCc2ccc(NC(C)=O)cc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C21H29N7O2/c1-5-16(12-29)25-20-26-19-18(13(2)3)11-23-28(19)21(27-20)22-10-15-6-8-17(9-7-15)24-14(4)30/h6-9,11,13,16,29H,5,10,12H2,1-4H3,(H,24,30)(H2,22,25,26,27)
InChIKeyGOXVDXLRXMYVPC-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.00
Rot. Bonds9

About N-[4-[[[2-(1-hydroxybutan-2-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetamide

N-[4-[[[2-(1-hydroxybutan-2-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetamide (PubChem CID 176896942) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[4-[[[2-(1-hydroxybutan-2-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[[2-(1-hydroxybutan-2-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetamide
PubChem CID176896942
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC NameN-[4-[[[2-(1-hydroxybutan-2-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetamide
SMILESCCC(CO)Nc1nc(NCc2ccc(NC(C)=O)cc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C21H29N7O2/c1-5-16(12-29)25-20-26-19-18(13(2)3)11-23-28(19)21(27-20)22-10-15-6-8-17(9-7-15)24-14(4)30/h6-9,11,13,16,29H,5,10,12H2,1-4H3,(H,24,30)(H2,22,25,26,27)
InChIKeyGOXVDXLRXMYVPC-UHFFFAOYSA-N
XLogP3.00
TPSA116.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(1-hydroxybutan-2-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[[2-(1-hydroxybutan-2-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetamide (CID 176896942) is N-[4-[[[2-(1-hydroxybutan-2-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[[2-(1-hydroxybutan-2-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[[2-(1-hydroxybutan-2-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetamide is CCC(CO)Nc1nc(NCc2ccc(NC(C)=O)cc2)n2ncc(C(C)C)c2n1.
What is the InChIKey of N-[4-[[[2-(1-hydroxybutan-2-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetamide?
The InChIKey is GOXVDXLRXMYVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-5-16(12-29)25-20-26-19-18(13(2)3)11-23-28(19)21(27-20)22-10-15-6-8-17(9-7-15)24-14(4)30/h6-9,11,13,16,29H,5,10,12H2,1-4H3,(H,24,30)(H2,22,25,26,27).
What are the key properties of N-[4-[[[2-(1-hydroxybutan-2-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetamide?
N-[4-[[[2-(1-hydroxybutan-2-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetamide has a molecular weight of 411.51 g/mol, XLogP of 3.00, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(1-hydroxybutan-2-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 176896942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).