[(1S,2S,4R)-2-hydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid

C20H27N5O5S — CID 71272473

IUPAC[(1S,2S,4R)-2-hydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid
SMILESCO[C@H]1Cc2ccccc2[C@H]1Nc1cc(N[C@@H]2C[C@@H](CNS(=O)(=O)O)[C@@H](O)C2)ncn1
InChIInChI=1S/C20H27N5O5S/c1-30-17-7-12-4-2-3-5-15(12)20(17)25-19-9-18(21-11-22-19)24-14-6-13(16(26)8-14)10-23-31(27,28)29/h2-5,9,11,13-14,16-17,20,23,26H,6-8,10H2,1H3,(H,27,28,29)(H2,21,22,24,25)/t13-,14+,16-,17-,20+/m0/s1
InChIKeyUKRWHDZGXSITNT-BXNDMCELSA-N
MW449.53 g/mol
LogP1.14
Rot. Bonds8

About [(1S,2S,4R)-2-hydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid

[(1S,2S,4R)-2-hydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid (PubChem CID 71272473) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is [(1S,2S,4R)-2-hydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid.

Molecular Properties

Compound Name[(1S,2S,4R)-2-hydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid
PubChem CID71272473
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Name[(1S,2S,4R)-2-hydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid
SMILESCO[C@H]1Cc2ccccc2[C@H]1Nc1cc(N[C@@H]2C[C@@H](CNS(=O)(=O)O)[C@@H](O)C2)ncn1
InChIInChI=1S/C20H27N5O5S/c1-30-17-7-12-4-2-3-5-15(12)20(17)25-19-9-18(21-11-22-19)24-14-6-13(16(26)8-14)10-23-31(27,28)29/h2-5,9,11,13-14,16-17,20,23,26H,6-8,10H2,1H3,(H,27,28,29)(H2,21,22,24,25)/t13-,14+,16-,17-,20+/m0/s1
InChIKeyUKRWHDZGXSITNT-BXNDMCELSA-N
XLogP1.14
TPSA145.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(1S,2S,4R)-2-hydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid 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]methylsulfamic acid
CID 71272568
(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
7-[(1R,3S,4S)-3-hydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidine
CID 58944700
[(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
[4-[[5-amino-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]-(methylamino)amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 155399209
1-N-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-indene-1,2-diamine
CID 63759429
[(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
[(1R,2S,4R)-2-hydroxy-4-[[6-(2-phenylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 118421585
N-[6-[[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-yl]benzamide;methane
CID 159799641
[(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
CID 59671244
[(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,3S)-3-[6-[[(1S,2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
CID 87160174

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid?
The IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid (CID 71272473) is [(1S,2S,4R)-2-hydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid.
What is the SMILES notation for [(1S,2S,4R)-2-hydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid?
The canonical SMILES for [(1S,2S,4R)-2-hydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid is CO[C@H]1Cc2ccccc2[C@H]1Nc1cc(N[C@@H]2C[C@@H](CNS(=O)(=O)O)[C@@H](O)C2)ncn1.
What is the InChIKey of [(1S,2S,4R)-2-hydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid?
The InChIKey is UKRWHDZGXSITNT-BXNDMCELSA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-30-17-7-12-4-2-3-5-15(12)20(17)25-19-9-18(21-11-22-19)24-14-6-13(16(26)8-14)10-23-31(27,28)29/h2-5,9,11,13-14,16-17,20,23,26H,6-8,10H2,1H3,(H,27,28,29)(H2,21,22,24,25)/t13-,14+,16-,17-,20+/m0/s1.
What are the key properties of [(1S,2S,4R)-2-hydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid?
[(1S,2S,4R)-2-hydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid has a molecular weight of 449.53 g/mol, XLogP of 1.14, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-hydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid is sourced from PubChem (CID 71272473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).