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

C21H28N4O5S — CID 87157190

IUPAC[(1S,2S,4R)-4-[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
SMILESCC1(C)C[C@H](Nc2cc(O[C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)ncn2)c2ccccc21
InChIInChI=1S/C21H28N4O5S/c1-21(2)10-17(15-5-3-4-6-16(15)21)25-19-9-20(24-12-23-19)30-14-7-13(18(26)8-14)11-29-31(22,27)28/h3-6,9,12-14,17-18,26H,7-8,10-11H2,1-2H3,(H2,22,27,28)(H,23,24,25)/t13-,14+,17-,18-/m0/s1
InChIKeyBITQWYYWTQUDIV-DACLVMHWSA-N
MW448.55 g/mol
LogP2.05
Rot. Bonds7

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

[(1S,2S,4R)-4-[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 87157190) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID87157190
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name[(1S,2S,4R)-4-[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate
SMILESCC1(C)C[C@H](Nc2cc(O[C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)ncn2)c2ccccc21
InChIInChI=1S/C21H28N4O5S/c1-21(2)10-17(15-5-3-4-6-16(15)21)25-19-9-20(24-12-23-19)30-14-7-13(18(26)8-14)11-29-31(22,27)28/h3-6,9,12-14,17-18,26H,7-8,10-11H2,1-2H3,(H2,22,27,28)(H,23,24,25)/t13-,14+,17-,18-/m0/s1
InChIKeyBITQWYYWTQUDIV-DACLVMHWSA-N
XLogP2.05
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1S,2S,4R)-4-[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-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-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(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) is [(1S,2S,4R)-4-[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-4-[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-4-[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate is CC1(C)C[C@H](Nc2cc(O[C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)ncn2)c2ccccc21.
What is the InChIKey of [(1S,2S,4R)-4-[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is BITQWYYWTQUDIV-DACLVMHWSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-21(2)10-17(15-5-3-4-6-16(15)21)25-19-9-20(24-12-23-19)30-14-7-13(18(26)8-14)11-29-31(22,27)28/h3-6,9,12-14,17-18,26H,7-8,10-11H2,1-2H3,(H2,22,27,28)(H,23,24,25)/t13-,14+,17-,18-/m0/s1.
What are the key properties of [(1S,2S,4R)-4-[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
[(1S,2S,4R)-4-[6-[[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 448.55 g/mol, XLogP of 2.05, 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)-3,3-dimethyl-1,2-dihydroinden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 87157190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).