[(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate

C20H25N5O4S — CID 24966994

IUPAC[(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
SMILESC[C@H](Nc1ncnc2c1ccn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc1
InChIInChI=1S/C20H25N5O4S/c1-13(14-5-3-2-4-6-14)24-19-17-7-8-25(20(17)23-12-22-19)16-9-15(18(26)10-16)11-29-30(21,27)28/h2-8,12-13,15-16,18,26H,9-11H2,1H3,(H2,21,27,28)(H,22,23,24)/t13-,15-,16+,18-/m0/s1
InChIKeySQVSNQNMVCIRSE-SCNOPHJPSA-N
MW431.52 g/mol
LogP2.14
Rot. Bonds7

About [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate

[(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate (PubChem CID 24966994) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
PubChem CID24966994
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name[(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
SMILESC[C@H](Nc1ncnc2c1ccn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc1
InChIInChI=1S/C20H25N5O4S/c1-13(14-5-3-2-4-6-14)24-19-17-7-8-25(20(17)23-12-22-19)16-9-15(18(26)10-16)11-29-30(21,27)28/h2-8,12-13,15-16,18,26H,9-11H2,1H3,(H2,21,27,28)(H,22,23,24)/t13-,15-,16+,18-/m0/s1
InChIKeySQVSNQNMVCIRSE-SCNOPHJPSA-N
XLogP2.14
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate with MolForge

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Related Compounds

Pevonedistat
CID 16720766
Slv320
CID 9953065
[(1S,2R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 60167557
(1S,2R,3S,5R)-3-[4-(6-amino-2-pyridinyl)butyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 134416650
Pevonedistat Hydrochloride
CID 66576990
(1R,2S,3R,5S)-3-[3-(6-amino-2-pyridinyl)propyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 168281102
[(1S,2S,4R)-4-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 24968962
3-(4-Amino-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl)-cyclopentanol
CID 44381268
sulfamic acid [4-[4-(2,3-dihydro-1H-inden-1-ylamino)-7-pyrrolo[2,3-d]pyrimidinyl]-2-hydroxycyclopentyl]methyl ester
CID 49831043
[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 59671423
[(1R,2S,4R)-4-[[5-(1-benzylpyrrole-3-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 117813106
(1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 134417152

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate (CID 24966994) is [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate is C[C@H](Nc1ncnc2c1ccn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc1.
What is the InChIKey of [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
The InChIKey is SQVSNQNMVCIRSE-SCNOPHJPSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-13(14-5-3-2-4-6-14)24-19-17-7-8-25(20(17)23-12-22-19)16-9-15(18(26)10-16)11-29-30(21,27)28/h2-8,12-13,15-16,18,26H,9-11H2,1H3,(H2,21,27,28)(H,22,23,24)/t13-,15-,16+,18-/m0/s1.
What are the key properties of [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
[(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate has a molecular weight of 431.52 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 24966994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).