(3-fluoroazetidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone

C24H28FN7O3 — CID 121408964

IUPAC(3-fluoroazetidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
SMILESO=C(c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OC[C@H]2CCCO2)n1)N1CC(F)C1
InChIInChI=1S/C24H28FN7O3/c25-16-12-32(13-16)23(33)19-11-20(28-24(27-19)35-14-17-3-2-10-34-17)31-8-5-15(6-9-31)21-18-4-1-7-26-22(18)30-29-21/h1,4,7,11,15-17H,2-3,5-6,8-10,12-14H2,(H,26,29,30)/t17-/m1/s1
InChIKeyPZQAAMSGICLXDV-QGZVFWFLSA-N
MW481.53 g/mol
LogP2.48
Rot. Bonds6

About (3-fluoroazetidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone

(3-fluoroazetidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (PubChem CID 121408964) has the molecular formula C24H28FN7O3 and a molecular weight of 481.53 g/mol. Its IUPAC name is (3-fluoroazetidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(3-fluoroazetidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
PubChem CID121408964
Molecular FormulaC24H28FN7O3
Molecular Weight481.53 g/mol
Exact Mass481.22
IUPAC Name(3-fluoroazetidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
SMILESO=C(c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OC[C@H]2CCCO2)n1)N1CC(F)C1
InChIInChI=1S/C24H28FN7O3/c25-16-12-32(13-16)23(33)19-11-20(28-24(27-19)35-14-17-3-2-10-34-17)31-8-5-15(6-9-31)21-18-4-1-7-26-22(18)30-29-21/h1,4,7,11,15-17H,2-3,5-6,8-10,12-14H2,(H,26,29,30)/t17-/m1/s1
InChIKeyPZQAAMSGICLXDV-QGZVFWFLSA-N
XLogP2.48
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-fluoroazetidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
The IUPAC name of (3-fluoroazetidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (CID 121408964) is (3-fluoroazetidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone.
What is the SMILES notation for (3-fluoroazetidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
The canonical SMILES for (3-fluoroazetidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is O=C(c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OC[C@H]2CCCO2)n1)N1CC(F)C1.
What is the InChIKey of (3-fluoroazetidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
The InChIKey is PZQAAMSGICLXDV-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28FN7O3/c25-16-12-32(13-16)23(33)19-11-20(28-24(27-19)35-14-17-3-2-10-34-17)31-8-5-15(6-9-31)21-18-4-1-7-26-22(18)30-29-21/h1,4,7,11,15-17H,2-3,5-6,8-10,12-14H2,(H,26,29,30)/t17-/m1/s1.
What are the key properties of (3-fluoroazetidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
(3-fluoroazetidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone has a molecular weight of 481.53 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoroazetidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 121408964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).