5-[6-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole

C16H21FN6O — CID 66790875

IUPAC5-[6-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole
SMILESCc1c(O[C@@H]2CCNC[C@@H]2F)ncnc1N1Cc2cnn(C)c2C1
InChIInChI=1S/C16H21FN6O/c1-10-15(23-7-11-5-21-22(2)13(11)8-23)19-9-20-16(10)24-14-3-4-18-6-12(14)17/h5,9,12,14,18H,3-4,6-8H2,1-2H3/t12-,14+/m0/s1
InChIKeySHAPDKYVJFGHSO-GXTWGEPZSA-N
MW332.38 g/mol
LogP1.12
Rot. Bonds3

About 5-[6-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole

5-[6-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole (PubChem CID 66790875) has the molecular formula C16H21FN6O and a molecular weight of 332.38 g/mol. Its IUPAC name is 5-[6-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole.

Molecular Properties

Compound Name5-[6-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole
PubChem CID66790875
Molecular FormulaC16H21FN6O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC Name5-[6-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole
SMILESCc1c(O[C@@H]2CCNC[C@@H]2F)ncnc1N1Cc2cnn(C)c2C1
InChIInChI=1S/C16H21FN6O/c1-10-15(23-7-11-5-21-22(2)13(11)8-23)19-9-20-16(10)24-14-3-4-18-6-12(14)17/h5,9,12,14,18H,3-4,6-8H2,1-2H3/t12-,14+/m0/s1
InChIKeySHAPDKYVJFGHSO-GXTWGEPZSA-N
XLogP1.12
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole?
The IUPAC name of 5-[6-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole (CID 66790875) is 5-[6-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole.
What is the SMILES notation for 5-[6-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole?
The canonical SMILES for 5-[6-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole is Cc1c(O[C@@H]2CCNC[C@@H]2F)ncnc1N1Cc2cnn(C)c2C1.
What is the InChIKey of 5-[6-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole?
The InChIKey is SHAPDKYVJFGHSO-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H21FN6O/c1-10-15(23-7-11-5-21-22(2)13(11)8-23)19-9-20-16(10)24-14-3-4-18-6-12(14)17/h5,9,12,14,18H,3-4,6-8H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of 5-[6-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole?
5-[6-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole has a molecular weight of 332.38 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-5-methylpyrimidin-4-yl]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole is sourced from PubChem (CID 66790875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).