[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone

C17H19FN6O2 — CID 139580394

IUPAC[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
SMILESCO[C@@H]1CN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C[C@H]1F
InChIInChI=1S/C17H19FN6O2/c1-26-14-9-24(8-13(14)18)15(25)11-4-21-16(22-5-11)23-17(2-3-17)12-6-19-10-20-7-12/h4-7,10,13-14H,2-3,8-9H2,1H3,(H,21,22,23)/t13-,14-/m1/s1
InChIKeyDOPHKAKDBPKUJB-ZIAGYGMSSA-N
MW358.38 g/mol
LogP1.18
Rot. Bonds5

About [(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone

[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone (PubChem CID 139580394) has the molecular formula C17H19FN6O2 and a molecular weight of 358.38 g/mol. Its IUPAC name is [(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
PubChem CID139580394
Molecular FormulaC17H19FN6O2
Molecular Weight358.38 g/mol
Exact Mass358.16
IUPAC Name[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
SMILESCO[C@@H]1CN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C[C@H]1F
InChIInChI=1S/C17H19FN6O2/c1-26-14-9-24(8-13(14)18)15(25)11-4-21-16(22-5-11)23-17(2-3-17)12-6-19-10-20-7-12/h4-7,10,13-14H,2-3,8-9H2,1H3,(H,21,22,23)/t13-,14-/m1/s1
InChIKeyDOPHKAKDBPKUJB-ZIAGYGMSSA-N
XLogP1.18
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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US10906888, Example 35
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US10906888, Example 68
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US10906888, Example 74
CID 139580374
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CID 141745986

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The IUPAC name of [(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone (CID 139580394) is [(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone is CO[C@@H]1CN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C[C@H]1F.
What is the InChIKey of [(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The InChIKey is DOPHKAKDBPKUJB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H19FN6O2/c1-26-14-9-24(8-13(14)18)15(25)11-4-21-16(22-5-11)23-17(2-3-17)12-6-19-10-20-7-12/h4-7,10,13-14H,2-3,8-9H2,1H3,(H,21,22,23)/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone has a molecular weight of 358.38 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 139580394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).