N-[4-[[4-(cyclobutylamino)-8-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]-2-pyrrolidin-1-ylpropanamide

C26H38N10O3 — CID 123658229

IUPACN-[4-[[4-(cyclobutylamino)-8-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]-2-pyrrolidin-1-ylpropanamide
SMILESCC(C(=O)NC1CCC(Nc2nc(NC3CCC3)n3ncc(CC4=NC(O)NC4=O)c3n2)CC1)N1CCCC1
InChIInChI=1S/C26H38N10O3/c1-15(35-11-2-3-12-35)22(37)28-18-7-9-19(10-8-18)29-24-32-21-16(13-20-23(38)33-26(39)31-20)14-27-36(21)25(34-24)30-17-5-4-6-17/h14-15,17-19,26,39H,2-13H2,1H3,(H,28,37)(H,33,38)(H2,29,30,32,34)
InChIKeyLQMVKLIFNHJGHW-UHFFFAOYSA-N
MW538.66 g/mol
LogP0.80
Rot. Bonds9

About N-[4-[[4-(cyclobutylamino)-8-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]-2-pyrrolidin-1-ylpropanamide

N-[4-[[4-(cyclobutylamino)-8-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]-2-pyrrolidin-1-ylpropanamide (PubChem CID 123658229) has the molecular formula C26H38N10O3 and a molecular weight of 538.66 g/mol. Its IUPAC name is N-[4-[[4-(cyclobutylamino)-8-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]-2-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[4-[[4-(cyclobutylamino)-8-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]-2-pyrrolidin-1-ylpropanamide
PubChem CID123658229
Molecular FormulaC26H38N10O3
Molecular Weight538.66 g/mol
Exact Mass538.31
IUPAC NameN-[4-[[4-(cyclobutylamino)-8-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]-2-pyrrolidin-1-ylpropanamide
SMILESCC(C(=O)NC1CCC(Nc2nc(NC3CCC3)n3ncc(CC4=NC(O)NC4=O)c3n2)CC1)N1CCCC1
InChIInChI=1S/C26H38N10O3/c1-15(35-11-2-3-12-35)22(37)28-18-7-9-19(10-8-18)29-24-32-21-16(13-20-23(38)33-26(39)31-20)14-27-36(21)25(34-24)30-17-5-4-6-17/h14-15,17-19,26,39H,2-13H2,1H3,(H,28,37)(H,33,38)(H2,29,30,32,34)
InChIKeyLQMVKLIFNHJGHW-UHFFFAOYSA-N
XLogP0.80
TPSA161.17 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[4-[[4-(cyclobutylamino)-8-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]-2-pyrrolidin-1-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(cyclobutylamino)-8-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]-2-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-[4-[[4-(cyclobutylamino)-8-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]-2-pyrrolidin-1-ylpropanamide (CID 123658229) is N-[4-[[4-(cyclobutylamino)-8-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]-2-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-[4-[[4-(cyclobutylamino)-8-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]-2-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-[4-[[4-(cyclobutylamino)-8-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]-2-pyrrolidin-1-ylpropanamide is CC(C(=O)NC1CCC(Nc2nc(NC3CCC3)n3ncc(CC4=NC(O)NC4=O)c3n2)CC1)N1CCCC1.
What is the InChIKey of N-[4-[[4-(cyclobutylamino)-8-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]-2-pyrrolidin-1-ylpropanamide?
The InChIKey is LQMVKLIFNHJGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N10O3/c1-15(35-11-2-3-12-35)22(37)28-18-7-9-19(10-8-18)29-24-32-21-16(13-20-23(38)33-26(39)31-20)14-27-36(21)25(34-24)30-17-5-4-6-17/h14-15,17-19,26,39H,2-13H2,1H3,(H,28,37)(H,33,38)(H2,29,30,32,34).
What are the key properties of N-[4-[[4-(cyclobutylamino)-8-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]-2-pyrrolidin-1-ylpropanamide?
N-[4-[[4-(cyclobutylamino)-8-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]-2-pyrrolidin-1-ylpropanamide has a molecular weight of 538.66 g/mol, XLogP of 0.80, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(cyclobutylamino)-8-[(2-hydroxy-5-oxo-1,2-dihydroimidazol-4-yl)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]-2-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 123658229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).