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

C22H31N5O4S — CID 87160174

IUPAC[(1S,3S)-3-[6-[[(1S,2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
SMILESCN(C)C[C@H]1Cc2ccccc2[C@H]1Nc1cc(O[C@H]2CC[C@H](COS(N)(=O)=O)C2)ncn1
InChIInChI=1S/C22H31N5O4S/c1-27(2)12-17-10-16-5-3-4-6-19(16)22(17)26-20-11-21(25-14-24-20)31-18-8-7-15(9-18)13-30-32(23,28)29/h3-6,11,14-15,17-18,22H,7-10,12-13H2,1-2H3,(H2,23,28,29)(H,24,25,26)/t15-,17+,18-,22-/m0/s1
InChIKeyQELIFZXVWVVSMA-PBWVOLNLSA-N
MW461.59 g/mol
LogP2.13
Rot. Bonds9

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

[(1S,3S)-3-[6-[[(1S,2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate (PubChem CID 87160174) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is [(1S,3S)-3-[6-[[(1S,2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,3S)-3-[6-[[(1S,2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
PubChem CID87160174
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC Name[(1S,3S)-3-[6-[[(1S,2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
SMILESCN(C)C[C@H]1Cc2ccccc2[C@H]1Nc1cc(O[C@H]2CC[C@H](COS(N)(=O)=O)C2)ncn1
InChIInChI=1S/C22H31N5O4S/c1-27(2)12-17-10-16-5-3-4-6-19(16)22(17)26-20-11-21(25-14-24-20)31-18-8-7-15(9-18)13-30-32(23,28)29/h3-6,11,14-15,17-18,22H,7-10,12-13H2,1-2H3,(H2,23,28,29)(H,24,25,26)/t15-,17+,18-,22-/m0/s1
InChIKeyQELIFZXVWVVSMA-PBWVOLNLSA-N
XLogP2.13
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[6-[[(1S,2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,3S)-3-[6-[[(1S,2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate (CID 87160174) is [(1S,3S)-3-[6-[[(1S,2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,3S)-3-[6-[[(1S,2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,3S)-3-[6-[[(1S,2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate is CN(C)C[C@H]1Cc2ccccc2[C@H]1Nc1cc(O[C@H]2CC[C@H](COS(N)(=O)=O)C2)ncn1.
What is the InChIKey of [(1S,3S)-3-[6-[[(1S,2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
The InChIKey is QELIFZXVWVVSMA-PBWVOLNLSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-27(2)12-17-10-16-5-3-4-6-19(16)22(17)26-20-11-21(25-14-24-20)31-18-8-7-15(9-18)13-30-32(23,28)29/h3-6,11,14-15,17-18,22H,7-10,12-13H2,1-2H3,(H2,23,28,29)(H,24,25,26)/t15-,17+,18-,22-/m0/s1.
What are the key properties of [(1S,3S)-3-[6-[[(1S,2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
[(1S,3S)-3-[6-[[(1S,2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate has a molecular weight of 461.59 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[6-[[(1S,2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 87160174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).