[(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-methylpyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate

C20H26N4O5S — CID 59671299

IUPAC[(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-methylpyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
SMILESCc1c(N[C@H]2CCc3ccccc32)ncnc1O[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1
InChIInChI=1S/C20H26N4O5S/c1-12-19(24-17-7-6-13-4-2-3-5-16(13)17)22-11-23-20(12)29-15-8-14(18(25)9-15)10-28-30(21,26)27/h2-5,11,14-15,17-18,25H,6-10H2,1H3,(H2,21,26,27)(H,22,23,24)/t14-,15+,17-,18-/m0/s1
InChIKeyMRSHYIYHTYASOQ-MVJTYMMSSA-N
MW434.52 g/mol
LogP1.62
Rot. Bonds7

About [(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-methylpyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate

[(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-methylpyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 59671299) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-methylpyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-methylpyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID59671299
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC Name[(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-methylpyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
SMILESCc1c(N[C@H]2CCc3ccccc32)ncnc1O[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1
InChIInChI=1S/C20H26N4O5S/c1-12-19(24-17-7-6-13-4-2-3-5-16(13)17)22-11-23-20(12)29-15-8-14(18(25)9-15)10-28-30(21,26)27/h2-5,11,14-15,17-18,25H,6-10H2,1H3,(H2,21,26,27)(H,22,23,24)/t14-,15+,17-,18-/m0/s1
InChIKeyMRSHYIYHTYASOQ-MVJTYMMSSA-N
XLogP1.62
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-methylpyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-methylpyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate (CID 59671299) is [(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-methylpyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-methylpyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-methylpyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate is Cc1c(N[C@H]2CCc3ccccc32)ncnc1O[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1.
What is the InChIKey of [(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-methylpyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is MRSHYIYHTYASOQ-MVJTYMMSSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-12-19(24-17-7-6-13-4-2-3-5-16(13)17)22-11-23-20(12)29-15-8-14(18(25)9-15)10-28-30(21,26)27/h2-5,11,14-15,17-18,25H,6-10H2,1H3,(H2,21,26,27)(H,22,23,24)/t14-,15+,17-,18-/m0/s1.
What are the key properties of [(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-methylpyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
[(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-methylpyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 434.52 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-methylpyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 59671299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).