N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3H-purino[8,9-c][1,2,4]triazine-4,1'-cyclohexane]-7-amine

C24H32N10 — CID 138616063

IUPACN-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3H-purino[8,9-c][1,2,4]triazine-4,1'-cyclohexane]-7-amine
SMILESCC(C)N1CCN(c2ccc(Nc3ncc4nc5n(c4n3)C3(CCCCC3)CN=N5)nc2)CC1
InChIInChI=1S/C24H32N10/c1-17(2)32-10-12-33(13-11-32)18-6-7-20(25-14-18)29-22-26-15-19-21(30-22)34-23(28-19)31-27-16-24(34)8-4-3-5-9-24/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H,25,26,29,30)
InChIKeyXUBGMVWXYCUCCK-UHFFFAOYSA-N
MW460.59 g/mol
LogP4.25
Rot. Bonds4

About N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3H-purino[8,9-c][1,2,4]triazine-4,1'-cyclohexane]-7-amine

N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3H-purino[8,9-c][1,2,4]triazine-4,1'-cyclohexane]-7-amine (PubChem CID 138616063) has the molecular formula C24H32N10 and a molecular weight of 460.59 g/mol. Its IUPAC name is N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3H-purino[8,9-c][1,2,4]triazine-4,1'-cyclohexane]-7-amine.

Molecular Properties

Compound NameN-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3H-purino[8,9-c][1,2,4]triazine-4,1'-cyclohexane]-7-amine
PubChem CID138616063
Molecular FormulaC24H32N10
Molecular Weight460.59 g/mol
Exact Mass460.28
IUPAC NameN-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3H-purino[8,9-c][1,2,4]triazine-4,1'-cyclohexane]-7-amine
SMILESCC(C)N1CCN(c2ccc(Nc3ncc4nc5n(c4n3)C3(CCCCC3)CN=N5)nc2)CC1
InChIInChI=1S/C24H32N10/c1-17(2)32-10-12-33(13-11-32)18-6-7-20(25-14-18)29-22-26-15-19-21(30-22)34-23(28-19)31-27-16-24(34)8-4-3-5-9-24/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H,25,26,29,30)
InChIKeyXUBGMVWXYCUCCK-UHFFFAOYSA-N
XLogP4.25
TPSA99.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3H-purino[8,9-c][1,2,4]triazine-4,1'-cyclohexane]-7-amine?
The IUPAC name of N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3H-purino[8,9-c][1,2,4]triazine-4,1'-cyclohexane]-7-amine (CID 138616063) is N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3H-purino[8,9-c][1,2,4]triazine-4,1'-cyclohexane]-7-amine.
What is the SMILES notation for N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3H-purino[8,9-c][1,2,4]triazine-4,1'-cyclohexane]-7-amine?
The canonical SMILES for N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3H-purino[8,9-c][1,2,4]triazine-4,1'-cyclohexane]-7-amine is CC(C)N1CCN(c2ccc(Nc3ncc4nc5n(c4n3)C3(CCCCC3)CN=N5)nc2)CC1.
What is the InChIKey of N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3H-purino[8,9-c][1,2,4]triazine-4,1'-cyclohexane]-7-amine?
The InChIKey is XUBGMVWXYCUCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N10/c1-17(2)32-10-12-33(13-11-32)18-6-7-20(25-14-18)29-22-26-15-19-21(30-22)34-23(28-19)31-27-16-24(34)8-4-3-5-9-24/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H,25,26,29,30).
What are the key properties of N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3H-purino[8,9-c][1,2,4]triazine-4,1'-cyclohexane]-7-amine?
N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3H-purino[8,9-c][1,2,4]triazine-4,1'-cyclohexane]-7-amine has a molecular weight of 460.59 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3H-purino[8,9-c][1,2,4]triazine-4,1'-cyclohexane]-7-amine is sourced from PubChem (CID 138616063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).