[(1S,2S,4R)-4-[6-[[(1S,2R)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate

C22H30N4O7S — CID 59671252

IUPAC[(1S,2S,4R)-4-[6-[[(1S,2R)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
SMILESCOc1ccc2c(c1)[C@H](Nc1cc(O[C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)ncn1)[C@H](OC)CC2
InChIInChI=1S/C22H30N4O7S/c1-30-15-5-3-13-4-6-19(31-2)22(17(13)8-15)26-20-10-21(25-12-24-20)33-16-7-14(18(27)9-16)11-32-34(23,28)29/h3,5,8,10,12,14,16,18-19,22,27H,4,6-7,9,11H2,1-2H3,(H2,23,28,29)(H,24,25,26)/t14-,16+,18-,19+,22-/m0/s1
InChIKeyMCALKOUCNUORLI-WBJUIPRCSA-N
MW494.57 g/mol
LogP1.34
Rot. Bonds9

About [(1S,2S,4R)-4-[6-[[(1S,2R)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate

[(1S,2S,4R)-4-[6-[[(1S,2R)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 59671252) has the molecular formula C22H30N4O7S and a molecular weight of 494.57 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[6-[[(1S,2R)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[6-[[(1S,2R)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID59671252
Molecular FormulaC22H30N4O7S
Molecular Weight494.57 g/mol
Exact Mass494.18
IUPAC Name[(1S,2S,4R)-4-[6-[[(1S,2R)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
SMILESCOc1ccc2c(c1)[C@H](Nc1cc(O[C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)ncn1)[C@H](OC)CC2
InChIInChI=1S/C22H30N4O7S/c1-30-15-5-3-13-4-6-19(31-2)22(17(13)8-15)26-20-10-21(25-12-24-20)33-16-7-14(18(27)9-16)11-32-34(23,28)29/h3,5,8,10,12,14,16,18-19,22,27H,4,6-7,9,11H2,1-2H3,(H2,23,28,29)(H,24,25,26)/t14-,16+,18-,19+,22-/m0/s1
InChIKeyMCALKOUCNUORLI-WBJUIPRCSA-N
XLogP1.34
TPSA155.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1S,2S,4R)-4-[6-[[(1S,2R)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate with MolForge

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Related Compounds

[(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
[(1S,2S,4R)-4-[6-[[(1S,2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
CID 59671400
[(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
[(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
CID 59671203
(1S,2S,4R)-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-methylcyclopentan-1-ol
CID 123573143
[(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl] N-methylsulfamate
CID 150650403
(1R,2S)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 66798065
[(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 118421585
[(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
[(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
[(1S,2R,3S,4R)-2,3-dihydroxy-4-[(6-methylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate
CID 59671374
2-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]ethanesulfonamide
CID 79366308

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[6-[[(1S,2R)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-4-[6-[[(1S,2R)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate (CID 59671252) is [(1S,2S,4R)-4-[6-[[(1S,2R)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-4-[6-[[(1S,2R)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-4-[6-[[(1S,2R)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate is COc1ccc2c(c1)[C@H](Nc1cc(O[C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)ncn1)[C@H](OC)CC2.
What is the InChIKey of [(1S,2S,4R)-4-[6-[[(1S,2R)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is MCALKOUCNUORLI-WBJUIPRCSA-N. The full InChI is InChI=1S/C22H30N4O7S/c1-30-15-5-3-13-4-6-19(31-2)22(17(13)8-15)26-20-10-21(25-12-24-20)33-16-7-14(18(27)9-16)11-32-34(23,28)29/h3,5,8,10,12,14,16,18-19,22,27H,4,6-7,9,11H2,1-2H3,(H2,23,28,29)(H,24,25,26)/t14-,16+,18-,19+,22-/m0/s1.
What are the key properties of [(1S,2S,4R)-4-[6-[[(1S,2R)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
[(1S,2S,4R)-4-[6-[[(1S,2R)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 494.57 g/mol, XLogP of 1.34, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-[6-[[(1S,2R)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 59671252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).