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

C20H27N5O4S — CID 24829871

IUPAC[(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCc1nc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc(N[C@H]2CCc3ccccc32)n1
InChIInChI=1S/C20H27N5O4S/c1-12-22-19(24-15-8-14(18(26)9-15)11-29-30(21,27)28)10-20(23-12)25-17-7-6-13-4-2-3-5-16(13)17/h2-5,10,14-15,17-18,26H,6-9,11H2,1H3,(H2,21,27,28)(H2,22,23,24,25)/t14-,15-,17+,18+/m1/s1
InChIKeyFQOCEDJVLPVWGI-LMSBXDPUSA-N
MW433.53 g/mol
LogP1.66
Rot. Bonds7

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

[(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 24829871) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID24829871
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name[(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCc1nc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc(N[C@H]2CCc3ccccc32)n1
InChIInChI=1S/C20H27N5O4S/c1-12-22-19(24-15-8-14(18(26)9-15)11-29-30(21,27)28)10-20(23-12)25-17-7-6-13-4-2-3-5-16(13)17/h2-5,10,14-15,17-18,26H,6-9,11H2,1H3,(H2,21,27,28)(H2,22,23,24,25)/t14-,15-,17+,18+/m1/s1
InChIKeyFQOCEDJVLPVWGI-LMSBXDPUSA-N
XLogP1.66
TPSA139.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(1R,2S,4R)-4-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 24829873
[(1R,3R)-3-[[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methyl-1,3,5-triazin-2-yl]amino]cyclopentyl]methyl sulfamate
CID 87450961
[(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 56943977
[(1S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 88557248
[(1S,2S,4R)-2-hydroxy-4-[[8-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-yl]amino]cyclopentyl]methyl sulfamate
CID 59671344
[(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 118421585
[(1R,2R,3S,4R)-4-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 59671199
[(1R,2R,3S,4R)-4-[[6-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 87159854
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 71523682
[(1R,2R,3S,4R)-4-[(6-amino-2-methylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 59671245
[(1S,2S,4R)-4-[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
CID 87157190
[5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-4-fluoro-2-(sulfamoyloxymethyl)oxolan-3-yl] benzoate
CID 87293366

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 24829871) is [(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is Cc1nc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc(N[C@H]2CCc3ccccc32)n1.
What is the InChIKey of [(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is FQOCEDJVLPVWGI-LMSBXDPUSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-12-22-19(24-15-8-14(18(26)9-15)11-29-30(21,27)28)10-20(23-12)25-17-7-6-13-4-2-3-5-16(13)17/h2-5,10,14-15,17-18,26H,6-9,11H2,1H3,(H2,21,27,28)(H2,22,23,24,25)/t14-,15-,17+,18+/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 433.53 g/mol, XLogP of 1.66, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 24829871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).