N-[[3-(cycloheptylmethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C29H42N6 — CID 159180690

IUPACN-[[3-(cycloheptylmethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC1CCN(c2nc(NCc3cccc(CC4CCCCCC4)c3)n3ncc(C(C)C)c3n2)CC1
InChIInChI=1S/C29H42N6/c1-21(2)26-20-31-35-27(26)32-29(34-15-13-22(3)14-16-34)33-28(35)30-19-25-12-8-11-24(18-25)17-23-9-6-4-5-7-10-23/h8,11-12,18,20-23H,4-7,9-10,13-17,19H2,1-3H3,(H,30,32,33)
InChIKeyPTCPDEVPPPJLKQ-UHFFFAOYSA-N
MW474.70 g/mol
LogP6.61
Rot. Bonds7

About N-[[3-(cycloheptylmethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

N-[[3-(cycloheptylmethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 159180690) has the molecular formula C29H42N6 and a molecular weight of 474.70 g/mol. Its IUPAC name is N-[[3-(cycloheptylmethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound NameN-[[3-(cycloheptylmethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID159180690
Molecular FormulaC29H42N6
Molecular Weight474.70 g/mol
Exact Mass474.35
IUPAC NameN-[[3-(cycloheptylmethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC1CCN(c2nc(NCc3cccc(CC4CCCCCC4)c3)n3ncc(C(C)C)c3n2)CC1
InChIInChI=1S/C29H42N6/c1-21(2)26-20-31-35-27(26)32-29(34-15-13-22(3)14-16-34)33-28(35)30-19-25-12-8-11-24(18-25)17-23-9-6-4-5-7-10-23/h8,11-12,18,20-23H,4-7,9-10,13-17,19H2,1-3H3,(H,30,32,33)
InChIKeyPTCPDEVPPPJLKQ-UHFFFAOYSA-N
XLogP6.61
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.70
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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
(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
(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
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
4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol
CID 122536987
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
N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 160946746
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
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
(3R,4R)-1-methyl-4-[[[4-[(3-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-ol
CID 170599179
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

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cycloheptylmethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of 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) is N-[[3-(cycloheptylmethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for N-[[3-(cycloheptylmethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for N-[[3-(cycloheptylmethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is CC1CCN(c2nc(NCc3cccc(CC4CCCCCC4)c3)n3ncc(C(C)C)c3n2)CC1.
What is the InChIKey of N-[[3-(cycloheptylmethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is PTCPDEVPPPJLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6/c1-21(2)26-20-31-35-27(26)32-29(34-15-13-22(3)14-16-34)33-28(35)30-19-25-12-8-11-24(18-25)17-23-9-6-4-5-7-10-23/h8,11-12,18,20-23H,4-7,9-10,13-17,19H2,1-3H3,(H,30,32,33).
What are the key properties of N-[[3-(cycloheptylmethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
N-[[3-(cycloheptylmethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 474.70 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cycloheptylmethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 159180690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).