2-amino-4-(trifluoromethyl)-6-[[3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C15H16F6N4O — CID 169260272

IUPAC2-amino-4-(trifluoromethyl)-6-[[3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESNc1nc2c(c(C(F)(F)F)n1)C(=O)N(CC1CCCC(C(F)(F)F)C1)C2
InChIInChI=1S/C15H16F6N4O/c16-14(17,18)8-3-1-2-7(4-8)5-25-6-9-10(12(25)26)11(15(19,20)21)24-13(22)23-9/h7-8H,1-6H2,(H2,22,23,24)
InChIKeyMHHCFMCEGSPNMQ-UHFFFAOYSA-N
MW382.31 g/mol
LogP3.40
Rot. Bonds2

About 2-amino-4-(trifluoromethyl)-6-[[3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-amino-4-(trifluoromethyl)-6-[[3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 169260272) has the molecular formula C15H16F6N4O and a molecular weight of 382.31 g/mol. Its IUPAC name is 2-amino-4-(trifluoromethyl)-6-[[3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-4-(trifluoromethyl)-6-[[3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID169260272
Molecular FormulaC15H16F6N4O
Molecular Weight382.31 g/mol
Exact Mass382.12
IUPAC Name2-amino-4-(trifluoromethyl)-6-[[3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESNc1nc2c(c(C(F)(F)F)n1)C(=O)N(CC1CCCC(C(F)(F)F)C1)C2
InChIInChI=1S/C15H16F6N4O/c16-14(17,18)8-3-1-2-7(4-8)5-25-6-9-10(12(25)26)11(15(19,20)21)24-13(22)23-9/h7-8H,1-6H2,(H2,22,23,24)
InChIKeyMHHCFMCEGSPNMQ-UHFFFAOYSA-N
XLogP3.40
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(trifluoromethyl)-6-[[3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-amino-4-(trifluoromethyl)-6-[[3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 169260272) is 2-amino-4-(trifluoromethyl)-6-[[3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-4-(trifluoromethyl)-6-[[3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-4-(trifluoromethyl)-6-[[3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is Nc1nc2c(c(C(F)(F)F)n1)C(=O)N(CC1CCCC(C(F)(F)F)C1)C2.
What is the InChIKey of 2-amino-4-(trifluoromethyl)-6-[[3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is MHHCFMCEGSPNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6N4O/c16-14(17,18)8-3-1-2-7(4-8)5-25-6-9-10(12(25)26)11(15(19,20)21)24-13(22)23-9/h7-8H,1-6H2,(H2,22,23,24).
What are the key properties of 2-amino-4-(trifluoromethyl)-6-[[3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-amino-4-(trifluoromethyl)-6-[[3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 382.31 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(trifluoromethyl)-6-[[3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 169260272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).