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

C20H25ClN4O6S — CID 71506753

IUPAC[(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
SMILESCO[C@H]1Cc2cc(Cl)ccc2[C@H]1Nc1cc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)ncn1
InChIInChI=1S/C20H25ClN4O6S/c1-29-17-6-11-4-13(21)2-3-15(11)20(17)25-18-8-19(24-10-23-18)31-14-5-12(16(26)7-14)9-30-32(22,27)28/h2-4,8,10,12,14,16-17,20,26H,5-7,9H2,1H3,(H2,22,27,28)(H,23,24,25)/t12-,14+,16-,17-,20+/m0/s1
InChIKeyRVCHXWNRWIQEOI-RCVGXTDISA-N
MW484.96 g/mol
LogP1.59
Rot. Bonds8

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

[(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 71506753) has the molecular formula C20H25ClN4O6S and a molecular weight of 484.96 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID71506753
Molecular FormulaC20H25ClN4O6S
Molecular Weight484.96 g/mol
Exact Mass484.12
IUPAC Name[(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
SMILESCO[C@H]1Cc2cc(Cl)ccc2[C@H]1Nc1cc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)ncn1
InChIInChI=1S/C20H25ClN4O6S/c1-29-17-6-11-4-13(21)2-3-15(11)20(17)25-18-8-19(24-10-23-18)31-14-5-12(16(26)7-14)9-30-32(22,27)28/h2-4,8,10,12,14,16-17,20,26H,5-7,9H2,1H3,(H2,22,27,28)(H,23,24,25)/t12-,14+,16-,17-,20+/m0/s1
InChIKeyRVCHXWNRWIQEOI-RCVGXTDISA-N
XLogP1.59
TPSA145.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate (CID 71506753) is [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate is CO[C@H]1Cc2cc(Cl)ccc2[C@H]1Nc1cc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)ncn1.
What is the InChIKey of [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is RVCHXWNRWIQEOI-RCVGXTDISA-N. The full InChI is InChI=1S/C20H25ClN4O6S/c1-29-17-6-11-4-13(21)2-3-15(11)20(17)25-18-8-19(24-10-23-18)31-14-5-12(16(26)7-14)9-30-32(22,27)28/h2-4,8,10,12,14,16-17,20,26H,5-7,9H2,1H3,(H2,22,27,28)(H,23,24,25)/t12-,14+,16-,17-,20+/m0/s1.
What are the key properties of [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
[(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 484.96 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 71506753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).