3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

C23H27F3N6O2 — CID 156907843

IUPAC3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CC2NC(=O)C3C(C4CC4)NN(C(C)c4ccc(C(F)(F)F)nc4)C3N2)nc1
InChIInChI=1S/C23H27F3N6O2/c1-12(14-5-8-17(28-10-14)23(24,25)26)32-21-19(20(31-32)13-3-4-13)22(33)30-18(29-21)9-15-6-7-16(34-2)11-27-15/h5-8,10-13,18-21,29,31H,3-4,9H2,1-2H3,(H,30,33)
InChIKeyHZJDEDJLPDBKSH-UHFFFAOYSA-N
MW476.50 g/mol
LogP2.39
Rot. Bonds6

About 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 156907843) has the molecular formula C23H27F3N6O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID156907843
Molecular FormulaC23H27F3N6O2
Molecular Weight476.50 g/mol
Exact Mass476.21
IUPAC Name3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CC2NC(=O)C3C(C4CC4)NN(C(C)c4ccc(C(F)(F)F)nc4)C3N2)nc1
InChIInChI=1S/C23H27F3N6O2/c1-12(14-5-8-17(28-10-14)23(24,25)26)32-21-19(20(31-32)13-3-4-13)22(33)30-18(29-21)9-15-6-7-16(34-2)11-27-15/h5-8,10-13,18-21,29,31H,3-4,9H2,1-2H3,(H,30,33)
InChIKeyHZJDEDJLPDBKSH-UHFFFAOYSA-N
XLogP2.39
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 156907843) is 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is COc1ccc(CC2NC(=O)C3C(C4CC4)NN(C(C)c4ccc(C(F)(F)F)nc4)C3N2)nc1.
What is the InChIKey of 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is HZJDEDJLPDBKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O2/c1-12(14-5-8-17(28-10-14)23(24,25)26)32-21-19(20(31-32)13-3-4-13)22(33)30-18(29-21)9-15-6-7-16(34-2)11-27-15/h5-8,10-13,18-21,29,31H,3-4,9H2,1-2H3,(H,30,33).
What are the key properties of 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 476.50 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 156907843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).