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

C22H28N6O4S — CID 58944700

IUPAC7-[(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
SMILESCO[C@H]1Cc2ccccc2[C@H]1Nc1ncnc2c1ccn2[C@@H]1C[C@@H](CNS(N)(=O)=O)[C@@H](O)C1
InChIInChI=1S/C22H28N6O4S/c1-32-19-9-13-4-2-3-5-16(13)20(19)27-21-17-6-7-28(22(17)25-12-24-21)15-8-14(18(29)10-15)11-26-33(23,30)31/h2-7,12,14-15,18-20,26,29H,8-11H2,1H3,(H2,23,30,31)(H,24,25,27)/t14-,15+,18-,19-,20+/m0/s1
InChIKeyAQOKKJFGZVTMSU-SBCNTATESA-N
MW472.57 g/mol
LogP1.26
Rot. Bonds7

About 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

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 (PubChem CID 58944700) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID58944700
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC Name7-[(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
SMILESCO[C@H]1Cc2ccccc2[C@H]1Nc1ncnc2c1ccn2[C@@H]1C[C@@H](CNS(N)(=O)=O)[C@@H](O)C1
InChIInChI=1S/C22H28N6O4S/c1-32-19-9-13-4-2-3-5-16(13)20(19)27-21-17-6-7-28(22(17)25-12-24-21)15-8-14(18(29)10-15)11-26-33(23,30)31/h2-7,12,14-15,18-20,26,29H,8-11H2,1H3,(H2,23,30,31)(H,24,25,27)/t14-,15+,18-,19-,20+/m0/s1
InChIKeyAQOKKJFGZVTMSU-SBCNTATESA-N
XLogP1.26
TPSA144.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

[(1R,2R,4S)-2-hydroxy-4-[4-[[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
CID 87839586
[(1S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 88557248
4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1R,3S,4S)-3-hydroxy-4-[[methyl(sulfamoyl)amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidine
CID 58944568
[(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
(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)cyclopentan-1-ol
CID 58944696
[(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
CID 24966994
[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
[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane
CID 158908853
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol
CID 166640211
(E)-1-[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]but-1-ene-2-sulfonic acid
CID 87076704
[(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methylsulfamic acid
CID 118262848
[(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate
CID 139423785

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H]1Cc2ccccc2[C@H]1Nc1ncnc2c1ccn2[C@@H]1C[C@@H](CNS(N)(=O)=O)[C@@H](O)C1.
What is the InChIKey of 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?
The InChIKey is AQOKKJFGZVTMSU-SBCNTATESA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-32-19-9-13-4-2-3-5-16(13)20(19)27-21-17-6-7-28(22(17)25-12-24-21)15-8-14(18(29)10-15)11-26-33(23,30)31/h2-7,12,14-15,18-20,26,29H,8-11H2,1H3,(H2,23,30,31)(H,24,25,27)/t14-,15+,18-,19-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 472.57 g/mol, XLogP of 1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58944700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).