(1R,2S,3R,5R)-3-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol

C19H23FN4O2 — CID 123231827

IUPAC(1R,2S,3R,5R)-3-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
SMILESC[C@@H]1C[C@@H](Nc2nc(N[C@H]3CCc4ccccc43)ncc2F)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H23FN4O2/c1-10-8-15(17(26)16(10)25)22-18-13(20)9-21-19(24-18)23-14-7-6-11-4-2-3-5-12(11)14/h2-5,9-10,14-17,25-26H,6-8H2,1H3,(H2,21,22,23,24)/t10-,14+,15-,16-,17+/m1/s1
InChIKeyOHHSIAFYILFUBX-XHLKGYDDSA-N
MW358.42 g/mol
LogP2.26
Rot. Bonds4

About (1R,2S,3R,5R)-3-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol (PubChem CID 123231827) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
PubChem CID123231827
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name(1R,2S,3R,5R)-3-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
SMILESC[C@@H]1C[C@@H](Nc2nc(N[C@H]3CCc4ccccc43)ncc2F)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H23FN4O2/c1-10-8-15(17(26)16(10)25)22-18-13(20)9-21-19(24-18)23-14-7-6-11-4-2-3-5-12(11)14/h2-5,9-10,14-17,25-26H,6-8H2,1H3,(H2,21,22,23,24)/t10-,14+,15-,16-,17+/m1/s1
InChIKeyOHHSIAFYILFUBX-XHLKGYDDSA-N
XLogP2.26
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3R,5R)-3-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol (CID 123231827) is (1R,2S,3R,5R)-3-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol is C[C@@H]1C[C@@H](Nc2nc(N[C@H]3CCc4ccccc43)ncc2F)[C@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
The InChIKey is OHHSIAFYILFUBX-XHLKGYDDSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-10-8-15(17(26)16(10)25)22-18-13(20)9-21-19(24-18)23-14-7-6-11-4-2-3-5-12(11)14/h2-5,9-10,14-17,25-26H,6-8H2,1H3,(H2,21,22,23,24)/t10-,14+,15-,16-,17+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol has a molecular weight of 358.42 g/mol, XLogP of 2.26, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol is sourced from PubChem (CID 123231827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).