N-cyclopropyl-9-(2-piperazin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine

C17H18F3N9 — CID 10386552

IUPACN-cyclopropyl-9-(2-piperazin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine
SMILESFC(F)(F)c1nc(NC2CC2)c2ncn(-c3ccnc(N4CCNCC4)n3)c2n1
InChIInChI=1S/C17H18F3N9/c18-17(19,20)15-26-13(24-10-1-2-10)12-14(27-15)29(9-23-12)11-3-4-22-16(25-11)28-7-5-21-6-8-28/h3-4,9-10,21H,1-2,5-8H2,(H,24,26,27)
InChIKeyDSJUVEXEQXMMNL-UHFFFAOYSA-N
MW405.39 g/mol
LogP1.61
Rot. Bonds4

About N-cyclopropyl-9-(2-piperazin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine

N-cyclopropyl-9-(2-piperazin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine (PubChem CID 10386552) has the molecular formula C17H18F3N9 and a molecular weight of 405.39 g/mol. Its IUPAC name is N-cyclopropyl-9-(2-piperazin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound NameN-cyclopropyl-9-(2-piperazin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine
PubChem CID10386552
Molecular FormulaC17H18F3N9
Molecular Weight405.39 g/mol
Exact Mass405.16
IUPAC NameN-cyclopropyl-9-(2-piperazin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine
SMILESFC(F)(F)c1nc(NC2CC2)c2ncn(-c3ccnc(N4CCNCC4)n3)c2n1
InChIInChI=1S/C17H18F3N9/c18-17(19,20)15-26-13(24-10-1-2-10)12-14(27-15)29(9-23-12)11-3-4-22-16(25-11)28-7-5-21-6-8-28/h3-4,9-10,21H,1-2,5-8H2,(H,24,26,27)
InChIKeyDSJUVEXEQXMMNL-UHFFFAOYSA-N
XLogP1.61
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N2-[(1S)-1-(5-Fluoropyrimidin-2-yl)ethyl]-N4-(1-methyl-1H-imidazol-4-yl)pteridine-2,4-diamine
CID 68254533
2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine
CID 71517520
9-propan-2-yl-2-N,6-N-di(pyrimidin-5-yl)purine-2,6-diamine
CID 71518533
9-propan-2-yl-N-pyrazin-2-yl-2-(pyrazin-2-ylmethyl)purin-6-amine
CID 71720388
2-N-(6-methylpyrazin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
CID 162650803
2-chloro-9-propan-2-yl-N-pyrimidin-2-ylpurin-6-amine
CID 71517518
2-chloro-9-propan-2-yl-N-pyrimidin-4-ylpurin-6-amine
CID 71517519
2-chloro-9-propan-2-yl-N-pyrazin-2-ylpurin-6-amine
CID 71517683
(2R)-2-[[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-2-yl]amino]butan-1-ol
CID 71518033
(2S)-2-[[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-2-yl]amino]butan-1-ol
CID 71518034
2-N-pyrazin-2-yl-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
CID 162669374
2-N-pyrimidin-4-yl-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
CID 162674423

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-9-(2-piperazin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of N-cyclopropyl-9-(2-piperazin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine (CID 10386552) is N-cyclopropyl-9-(2-piperazin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for N-cyclopropyl-9-(2-piperazin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for N-cyclopropyl-9-(2-piperazin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine is FC(F)(F)c1nc(NC2CC2)c2ncn(-c3ccnc(N4CCNCC4)n3)c2n1.
What is the InChIKey of N-cyclopropyl-9-(2-piperazin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine?
The InChIKey is DSJUVEXEQXMMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N9/c18-17(19,20)15-26-13(24-10-1-2-10)12-14(27-15)29(9-23-12)11-3-4-22-16(25-11)28-7-5-21-6-8-28/h3-4,9-10,21H,1-2,5-8H2,(H,24,26,27).
What are the key properties of N-cyclopropyl-9-(2-piperazin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine?
N-cyclopropyl-9-(2-piperazin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine has a molecular weight of 405.39 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-9-(2-piperazin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 10386552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).