1-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H16F3N5O — CID 136969913

IUPAC1-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)n1ncc2c(=O)[nH]c(NCc3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C16H16F3N5O/c1-9(2)24-13-12(8-21-24)14(25)23-15(22-13)20-7-10-3-5-11(6-4-10)16(17,18)19/h3-6,8-9H,7H2,1-2H3,(H2,20,22,23,25)
InChIKeyFYNNKYGMJUAQBU-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.33
Rot. Bonds4

About 1-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136969913) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136969913
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name1-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)n1ncc2c(=O)[nH]c(NCc3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C16H16F3N5O/c1-9(2)24-13-12(8-21-24)14(25)23-15(22-13)20-7-10-3-5-11(6-4-10)16(17,18)19/h3-6,8-9H,7H2,1-2H3,(H2,20,22,23,25)
InChIKeyFYNNKYGMJUAQBU-UHFFFAOYSA-N
XLogP3.33
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136969913) is 1-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)n1ncc2c(=O)[nH]c(NCc3ccc(C(F)(F)F)cc3)nc21.
What is the InChIKey of 1-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FYNNKYGMJUAQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c1-9(2)24-13-12(8-21-24)14(25)23-15(22-13)20-7-10-3-5-11(6-4-10)16(17,18)19/h3-6,8-9H,7H2,1-2H3,(H2,20,22,23,25).
What are the key properties of 1-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 351.33 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136969913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).