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1-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one

C25H29F3N6O — CID 167584984

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one
SMILESCC(=O)CN1CCC(Cn2cnc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)CC1
InChIInChI=1S/C25H29F3N6O/c1-17(35)12-32-10-8-19(9-11-32)13-33-16-31-22-23(33)29-15-30-24(22)34(21-6-7-21)14-18-2-4-20(5-3-18)25(26,27)28/h2-5,15-16,19,21H,6-14H2,1H3
InChIKeyYWYMZDJIBMNQAW-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.32
Rot. Bonds8

About 1-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one

1-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one (PubChem CID 167584984) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is 1-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one
PubChem CID167584984
Molecular FormulaC25H29F3N6O
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC Name1-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one
SMILESCC(=O)CN1CCC(Cn2cnc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)CC1
InChIInChI=1S/C25H29F3N6O/c1-17(35)12-32-10-8-19(9-11-32)13-33-16-31-22-23(33)29-15-30-24(22)34(21-6-7-21)14-18-2-4-20(5-3-18)25(26,27)28/h2-5,15-16,19,21H,6-14H2,1H3
InChIKeyYWYMZDJIBMNQAW-UHFFFAOYSA-N
XLogP4.32
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one?
The IUPAC name of 1-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one (CID 167584984) is 1-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one?
The canonical SMILES for 1-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one is CC(=O)CN1CCC(Cn2cnc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)CC1.
What is the InChIKey of 1-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one?
The InChIKey is YWYMZDJIBMNQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-17(35)12-32-10-8-19(9-11-32)13-33-16-31-22-23(33)29-15-30-24(22)34(21-6-7-21)14-18-2-4-20(5-3-18)25(26,27)28/h2-5,15-16,19,21H,6-14H2,1H3.
What are the key properties of 1-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one?
1-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one has a molecular weight of 486.54 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one is sourced from PubChem (CID 167584984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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