2-[3-[5-fluoro-2-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methoxypyrazolo[1,5-a]pyrimidin-5-yl]propan-2-ol

C19H23F2N7O2 — CID 171505727

IUPAC2-[3-[5-fluoro-2-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methoxypyrazolo[1,5-a]pyrimidin-5-yl]propan-2-ol
SMILESCOc1cn2ncc(-c3nc(N[C@H]4CNCC[C@@H]4F)ncc3F)c2nc1C(C)(C)O
InChIInChI=1S/C19H23F2N7O2/c1-19(2,29)16-14(30-3)9-28-17(27-16)10(6-24-28)15-12(21)7-23-18(26-15)25-13-8-22-5-4-11(13)20/h6-7,9,11,13,22,29H,4-5,8H2,1-3H3,(H,23,25,26)/t11-,13-/m0/s1
InChIKeyZXHFZXGCGGNFDW-AAEUAGOBSA-N
MW419.44 g/mol
LogP1.67
Rot. Bonds5

About 2-[3-[5-fluoro-2-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methoxypyrazolo[1,5-a]pyrimidin-5-yl]propan-2-ol

2-[3-[5-fluoro-2-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methoxypyrazolo[1,5-a]pyrimidin-5-yl]propan-2-ol (PubChem CID 171505727) has the molecular formula C19H23F2N7O2 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methoxypyrazolo[1,5-a]pyrimidin-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[5-fluoro-2-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methoxypyrazolo[1,5-a]pyrimidin-5-yl]propan-2-ol
PubChem CID171505727
Molecular FormulaC19H23F2N7O2
Molecular Weight419.44 g/mol
Exact Mass419.19
IUPAC Name2-[3-[5-fluoro-2-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methoxypyrazolo[1,5-a]pyrimidin-5-yl]propan-2-ol
SMILESCOc1cn2ncc(-c3nc(N[C@H]4CNCC[C@@H]4F)ncc3F)c2nc1C(C)(C)O
InChIInChI=1S/C19H23F2N7O2/c1-19(2,29)16-14(30-3)9-28-17(27-16)10(6-24-28)15-12(21)7-23-18(26-15)25-13-8-22-5-4-11(13)20/h6-7,9,11,13,22,29H,4-5,8H2,1-3H3,(H,23,25,26)/t11-,13-/m0/s1
InChIKeyZXHFZXGCGGNFDW-AAEUAGOBSA-N
XLogP1.67
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-fluoro-2-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methoxypyrazolo[1,5-a]pyrimidin-5-yl]propan-2-ol?
The IUPAC name of 2-[3-[5-fluoro-2-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methoxypyrazolo[1,5-a]pyrimidin-5-yl]propan-2-ol (CID 171505727) is 2-[3-[5-fluoro-2-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methoxypyrazolo[1,5-a]pyrimidin-5-yl]propan-2-ol.
What is the SMILES notation for 2-[3-[5-fluoro-2-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methoxypyrazolo[1,5-a]pyrimidin-5-yl]propan-2-ol?
The canonical SMILES for 2-[3-[5-fluoro-2-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methoxypyrazolo[1,5-a]pyrimidin-5-yl]propan-2-ol is COc1cn2ncc(-c3nc(N[C@H]4CNCC[C@@H]4F)ncc3F)c2nc1C(C)(C)O.
What is the InChIKey of 2-[3-[5-fluoro-2-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methoxypyrazolo[1,5-a]pyrimidin-5-yl]propan-2-ol?
The InChIKey is ZXHFZXGCGGNFDW-AAEUAGOBSA-N. The full InChI is InChI=1S/C19H23F2N7O2/c1-19(2,29)16-14(30-3)9-28-17(27-16)10(6-24-28)15-12(21)7-23-18(26-15)25-13-8-22-5-4-11(13)20/h6-7,9,11,13,22,29H,4-5,8H2,1-3H3,(H,23,25,26)/t11-,13-/m0/s1.
What are the key properties of 2-[3-[5-fluoro-2-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methoxypyrazolo[1,5-a]pyrimidin-5-yl]propan-2-ol?
2-[3-[5-fluoro-2-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methoxypyrazolo[1,5-a]pyrimidin-5-yl]propan-2-ol has a molecular weight of 419.44 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-fluoro-2-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methoxypyrazolo[1,5-a]pyrimidin-5-yl]propan-2-ol is sourced from PubChem (CID 171505727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).