[(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

C22H31N5O5S — CID 59671400

IUPAC[(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
SMILESCN(C)C[C@H]1Cc2ccccc2[C@H]1Nc1cc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)ncn1
InChIInChI=1S/C22H31N5O5S/c1-27(2)11-15-7-14-5-3-4-6-18(14)22(15)26-20-10-21(25-13-24-20)32-17-8-16(19(28)9-17)12-31-33(23,29)30/h3-6,10,13,15-17,19,22,28H,7-9,11-12H2,1-2H3,(H2,23,29,30)(H,24,25,26)/t15-,16+,17-,19+,22+/m1/s1
InChIKeyNDZNDPNVCPKYMJ-LCIUTUHKSA-N
MW477.59 g/mol
LogP1.10
Rot. Bonds9

About [(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

[(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 (PubChem CID 59671400) has the molecular formula C22H31N5O5S and a molecular weight of 477.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59671400
Molecular FormulaC22H31N5O5S
Molecular Weight477.59 g/mol
Exact Mass477.20
IUPAC Name[(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
SMILESCN(C)C[C@H]1Cc2ccccc2[C@H]1Nc1cc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)ncn1
InChIInChI=1S/C22H31N5O5S/c1-27(2)11-15-7-14-5-3-4-6-18(14)22(15)26-20-10-21(25-13-24-20)32-17-8-16(19(28)9-17)12-31-33(23,29)30/h3-6,10,13,15-17,19,22,28H,7-9,11-12H2,1-2H3,(H2,23,29,30)(H,24,25,26)/t15-,16+,17-,19+,22+/m1/s1
InChIKeyNDZNDPNVCPKYMJ-LCIUTUHKSA-N
XLogP1.10
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN(C)C[C@H]1Cc2ccccc2[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-[[(1S,2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is NDZNDPNVCPKYMJ-LCIUTUHKSA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-27(2)11-15-7-14-5-3-4-6-18(14)22(15)26-20-10-21(25-13-24-20)32-17-8-16(19(28)9-17)12-31-33(23,29)30/h3-6,10,13,15-17,19,22,28H,7-9,11-12H2,1-2H3,(H2,23,29,30)(H,24,25,26)/t15-,16+,17-,19+,22+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 477.59 g/mol, XLogP of 1.10, 9 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-[[(1S,2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 59671400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).