6-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2,2-dimethyl-4H-chromen-3-one

C31H37N7O2 — CID 157361367

IUPAC6-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2,2-dimethyl-4H-chromen-3-one
SMILESCC(C)c1cnn2c(NCc3ccccc3-c3ccc4c(c3)CC(=O)C(C)(C)O4)nc(N3CCC(N)CC3)nc12
InChIInChI=1S/C31H37N7O2/c1-19(2)25-18-34-38-28(25)35-30(37-13-11-23(32)12-14-37)36-29(38)33-17-21-7-5-6-8-24(21)20-9-10-26-22(15-20)16-27(39)31(3,4)40-26/h5-10,15,18-19,23H,11-14,16-17,32H2,1-4H3,(H,33,35,36)
InChIKeyBIRGJGYILUTEEG-UHFFFAOYSA-N
MW539.68 g/mol
LogP4.74
Rot. Bonds6

About 6-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2,2-dimethyl-4H-chromen-3-one

6-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2,2-dimethyl-4H-chromen-3-one (PubChem CID 157361367) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 6-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2,2-dimethyl-4H-chromen-3-one.

Molecular Properties

Compound Name6-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2,2-dimethyl-4H-chromen-3-one
PubChem CID157361367
Molecular FormulaC31H37N7O2
Molecular Weight539.68 g/mol
Exact Mass539.30
IUPAC Name6-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2,2-dimethyl-4H-chromen-3-one
SMILESCC(C)c1cnn2c(NCc3ccccc3-c3ccc4c(c3)CC(=O)C(C)(C)O4)nc(N3CCC(N)CC3)nc12
InChIInChI=1S/C31H37N7O2/c1-19(2)25-18-34-38-28(25)35-30(37-13-11-23(32)12-14-37)36-29(38)33-17-21-7-5-6-8-24(21)20-9-10-26-22(15-20)16-27(39)31(3,4)40-26/h5-10,15,18-19,23H,11-14,16-17,32H2,1-4H3,(H,33,35,36)
InChIKeyBIRGJGYILUTEEG-UHFFFAOYSA-N
XLogP4.74
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2,2-dimethyl-4H-chromen-3-one with MolForge

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Related Compounds

8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]quinolin-2-amine
CID 146188009
(E)-N-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide
CID 176800409
3-fluoro-1-[1-[2-[[[2-(4-fluoropiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one
CID 164987744
2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide
CID 161403658
N-[[3-(cycloheptylmethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 159180690
(E)-5-(dimethylamino)-1-[1-[2-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one
CID 159093310
1-[2-[[[2-[4-(methylamino)piperidin-1-yl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-(4-methylpenta-1,3-dien-2-yl)isoquinolin-6-amine
CID 169186976
3-[2-[[[5-[(6,6-dimethylpiperidin-3-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide
CID 175980084
2-(8-azaspiro[4.5]decan-8-yl)-N-(2,1,3-benzoxadiazol-4-ylmethyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 158518004
2-methyl-N-[[2-(1,3-oxazol-2-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 123303053
2-(1,3-diazinan-1-yl)-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 123364970
(E)-5-(dimethylamino)-1-[1-[2-[[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one
CID 165093900

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2,2-dimethyl-4H-chromen-3-one?
The IUPAC name of 6-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2,2-dimethyl-4H-chromen-3-one (CID 157361367) is 6-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2,2-dimethyl-4H-chromen-3-one.
What is the SMILES notation for 6-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2,2-dimethyl-4H-chromen-3-one?
The canonical SMILES for 6-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2,2-dimethyl-4H-chromen-3-one is CC(C)c1cnn2c(NCc3ccccc3-c3ccc4c(c3)CC(=O)C(C)(C)O4)nc(N3CCC(N)CC3)nc12.
What is the InChIKey of 6-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2,2-dimethyl-4H-chromen-3-one?
The InChIKey is BIRGJGYILUTEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-19(2)25-18-34-38-28(25)35-30(37-13-11-23(32)12-14-37)36-29(38)33-17-21-7-5-6-8-24(21)20-9-10-26-22(15-20)16-27(39)31(3,4)40-26/h5-10,15,18-19,23H,11-14,16-17,32H2,1-4H3,(H,33,35,36).
What are the key properties of 6-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2,2-dimethyl-4H-chromen-3-one?
6-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2,2-dimethyl-4H-chromen-3-one has a molecular weight of 539.68 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2,2-dimethyl-4H-chromen-3-one is sourced from PubChem (CID 157361367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).