(3S)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol

C19H24FN7O — CID 118878253

IUPAC(3S)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2ncc(Nc3nccc(N4C[C@H]5CC[C@@H](C4)N5)n3)cc2F)C1
InChIInChI=1S/C19H24FN7O/c20-16-7-14(8-22-18(16)26-6-4-15(28)11-26)24-19-21-5-3-17(25-19)27-9-12-1-2-13(10-27)23-12/h3,5,7-8,12-13,15,23,28H,1-2,4,6,9-11H2,(H,21,24,25)/t12-,13+,15-/m0/s1
InChIKeyUSSMPUMSKAVEBH-GUTXKFCHSA-N
MW385.45 g/mol
LogP1.27
Rot. Bonds4

About (3S)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol

(3S)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 118878253) has the molecular formula C19H24FN7O and a molecular weight of 385.45 g/mol. Its IUPAC name is (3S)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol
PubChem CID118878253
Molecular FormulaC19H24FN7O
Molecular Weight385.45 g/mol
Exact Mass385.20
IUPAC Name(3S)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2ncc(Nc3nccc(N4C[C@H]5CC[C@@H](C4)N5)n3)cc2F)C1
InChIInChI=1S/C19H24FN7O/c20-16-7-14(8-22-18(16)26-6-4-15(28)11-26)24-19-21-5-3-17(25-19)27-9-12-1-2-13(10-27)23-12/h3,5,7-8,12-13,15,23,28H,1-2,4,6,9-11H2,(H,21,24,25)/t12-,13+,15-/m0/s1
InChIKeyUSSMPUMSKAVEBH-GUTXKFCHSA-N
XLogP1.27
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol (CID 118878253) is (3S)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol is O[C@H]1CCN(c2ncc(Nc3nccc(N4C[C@H]5CC[C@@H](C4)N5)n3)cc2F)C1.
What is the InChIKey of (3S)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol?
The InChIKey is USSMPUMSKAVEBH-GUTXKFCHSA-N. The full InChI is InChI=1S/C19H24FN7O/c20-16-7-14(8-22-18(16)26-6-4-15(28)11-26)24-19-21-5-3-17(25-19)27-9-12-1-2-13(10-27)23-12/h3,5,7-8,12-13,15,23,28H,1-2,4,6,9-11H2,(H,21,24,25)/t12-,13+,15-/m0/s1.
What are the key properties of (3S)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol?
(3S)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 385.45 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 118878253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).