1-[4-(4,4-dimethylcyclododecyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-amine

C27H46N6 — CID 146187609

IUPAC1-[4-(4,4-dimethylcyclododecyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-amine
SMILESCC(C)c1cnn2c(C3CCCCCCCCC(C)(C)CC3)nc(N3CCC(N)CC3)nc12
InChIInChI=1S/C27H46N6/c1-20(2)23-19-29-33-24(30-26(31-25(23)33)32-17-13-22(28)14-18-32)21-11-9-7-5-6-8-10-15-27(3,4)16-12-21/h19-22H,5-18,28H2,1-4H3
InChIKeyVJGKTQKUESJVFS-UHFFFAOYSA-N
MW454.71 g/mol
LogP6.20
Rot. Bonds3

About 1-[4-(4,4-dimethylcyclododecyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-amine

1-[4-(4,4-dimethylcyclododecyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-amine (PubChem CID 146187609) has the molecular formula C27H46N6 and a molecular weight of 454.71 g/mol. Its IUPAC name is 1-[4-(4,4-dimethylcyclododecyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[4-(4,4-dimethylcyclododecyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-amine
PubChem CID146187609
Molecular FormulaC27H46N6
Molecular Weight454.71 g/mol
Exact Mass454.38
IUPAC Name1-[4-(4,4-dimethylcyclododecyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-amine
SMILESCC(C)c1cnn2c(C3CCCCCCCCC(C)(C)CC3)nc(N3CCC(N)CC3)nc12
InChIInChI=1S/C27H46N6/c1-20(2)23-19-29-33-24(30-26(31-25(23)33)32-17-13-22(28)14-18-32)21-11-9-7-5-6-8-10-15-27(3,4)16-12-21/h19-22H,5-18,28H2,1-4H3
InChIKeyVJGKTQKUESJVFS-UHFFFAOYSA-N
XLogP6.20
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.71
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4-dimethylcyclododecyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-amine?
The IUPAC name of 1-[4-(4,4-dimethylcyclododecyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-amine (CID 146187609) is 1-[4-(4,4-dimethylcyclododecyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-amine.
What is the SMILES notation for 1-[4-(4,4-dimethylcyclododecyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-amine?
The canonical SMILES for 1-[4-(4,4-dimethylcyclododecyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-amine is CC(C)c1cnn2c(C3CCCCCCCCC(C)(C)CC3)nc(N3CCC(N)CC3)nc12.
What is the InChIKey of 1-[4-(4,4-dimethylcyclododecyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-amine?
The InChIKey is VJGKTQKUESJVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N6/c1-20(2)23-19-29-33-24(30-26(31-25(23)33)32-17-13-22(28)14-18-32)21-11-9-7-5-6-8-10-15-27(3,4)16-12-21/h19-22H,5-18,28H2,1-4H3.
What are the key properties of 1-[4-(4,4-dimethylcyclododecyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-amine?
1-[4-(4,4-dimethylcyclododecyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-amine has a molecular weight of 454.71 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4-dimethylcyclododecyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-amine is sourced from PubChem (CID 146187609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).