(3S)-1-[5-[[4-[(5S)-3,8-diazabicyclo[3.2.1]oct-1(7)-en-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol

C19H22FN7O — CID 148724641

IUPAC(3S)-1-[5-[[4-[(5S)-3,8-diazabicyclo[3.2.1]oct-1(7)-en-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2ncc(Nc3nccc(N4CC5=CC[C@@H](C4)N5)n3)cc2F)C1
InChIInChI=1S/C19H22FN7O/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/h1,3,5,7-8,13,15,23,28H,2,4,6,9-11H2,(H,21,24,25)/t13-,15-/m0/s1
InChIKeyNZTMUXGIDYWSRO-ZFWWWQNUSA-N
MW383.43 g/mol
LogP1.39
Rot. Bonds4

About (3S)-1-[5-[[4-[(5S)-3,8-diazabicyclo[3.2.1]oct-1(7)-en-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol

(3S)-1-[5-[[4-[(5S)-3,8-diazabicyclo[3.2.1]oct-1(7)-en-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 148724641) has the molecular formula C19H22FN7O and a molecular weight of 383.43 g/mol. Its IUPAC name is (3S)-1-[5-[[4-[(5S)-3,8-diazabicyclo[3.2.1]oct-1(7)-en-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-[[4-[(5S)-3,8-diazabicyclo[3.2.1]oct-1(7)-en-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol
PubChem CID148724641
Molecular FormulaC19H22FN7O
Molecular Weight383.43 g/mol
Exact Mass383.19
IUPAC Name(3S)-1-[5-[[4-[(5S)-3,8-diazabicyclo[3.2.1]oct-1(7)-en-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2ncc(Nc3nccc(N4CC5=CC[C@@H](C4)N5)n3)cc2F)C1
InChIInChI=1S/C19H22FN7O/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/h1,3,5,7-8,13,15,23,28H,2,4,6,9-11H2,(H,21,24,25)/t13-,15-/m0/s1
InChIKeyNZTMUXGIDYWSRO-ZFWWWQNUSA-N
XLogP1.39
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (3S)-1-[5-[[4-[(5S)-3,8-diazabicyclo[3.2.1]oct-1(7)-en-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[(3r,4s)-3-Fluoranyl-4-Methoxy-Piperidin-1-Yl]pyrimidin-4-Yl]-2-Methyl-1-Propan-2-Yl-Imidazo[4,5-C]pyridin-6-Amine
CID 90183560
(3R,4S)-3-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 90183870
(3RS,4R)-4-{9-Isopropyl-6-[(pyridin-2-ylmethyl)-amino]-9H-purin-2-ylamino}-hexan-3-ol
CID 10339936
(3RS,4S)-4-{9-Isopropyl-6-[(pyridin-2-ylmethyl)-amino]-9H-purin-2-ylamino}-hexan-3-ol
CID 10407625
{1-Isopropyl-6-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-ylamino]-1H-imidazo[4,5-c]pyridin-2-yl}methanol
CID 90183305
CID 90183658
CID 90183658
[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methanol
CID 90183913
(3R,4S)-3-fluoro-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-ol
CID 90183992
1-[[2-Amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-2-ol
CID 118334989
[6-[[2-[(3S,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methanol
CID 118661739
CID 118661749
CID 118661749
1-[4-[(2-Methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-ol
CID 118661813

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[[4-[(5S)-3,8-diazabicyclo[3.2.1]oct-1(7)-en-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[5-[[4-[(5S)-3,8-diazabicyclo[3.2.1]oct-1(7)-en-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol (CID 148724641) is (3S)-1-[5-[[4-[(5S)-3,8-diazabicyclo[3.2.1]oct-1(7)-en-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[5-[[4-[(5S)-3,8-diazabicyclo[3.2.1]oct-1(7)-en-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[5-[[4-[(5S)-3,8-diazabicyclo[3.2.1]oct-1(7)-en-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol is O[C@H]1CCN(c2ncc(Nc3nccc(N4CC5=CC[C@@H](C4)N5)n3)cc2F)C1.
What is the InChIKey of (3S)-1-[5-[[4-[(5S)-3,8-diazabicyclo[3.2.1]oct-1(7)-en-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol?
The InChIKey is NZTMUXGIDYWSRO-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H22FN7O/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/h1,3,5,7-8,13,15,23,28H,2,4,6,9-11H2,(H,21,24,25)/t13-,15-/m0/s1.
What are the key properties of (3S)-1-[5-[[4-[(5S)-3,8-diazabicyclo[3.2.1]oct-1(7)-en-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol?
(3S)-1-[5-[[4-[(5S)-3,8-diazabicyclo[3.2.1]oct-1(7)-en-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 383.43 g/mol, XLogP of 1.39, 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-[(5S)-3,8-diazabicyclo[3.2.1]oct-1(7)-en-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 148724641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).