(1R,2R,3S,4R,5S)-4-[4-(dicyclopropylmethylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[3.1.0]hexane-2,3-diol

C19H23IN4O2 — CID 162660980

IUPAC(1R,2R,3S,4R,5S)-4-[4-(dicyclopropylmethylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESO[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1ccc2c(NC(C3CC3)C3CC3)nc(I)nc21
InChIInChI=1S/C19H23IN4O2/c20-19-22-17(21-13(8-1-2-8)9-3-4-9)10-5-6-24(18(10)23-19)14-11-7-12(11)15(25)16(14)26/h5-6,8-9,11-16,25-26H,1-4,7H2,(H,21,22,23)/t11-,12+,14+,15+,16-/m0/s1
InChIKeyQPHSMEXKXHZHKT-USNPWTNRSA-N
MW466.32 g/mol
LogP2.55
Rot. Bonds5

About (1R,2R,3S,4R,5S)-4-[4-(dicyclopropylmethylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[3.1.0]hexane-2,3-diol

(1R,2R,3S,4R,5S)-4-[4-(dicyclopropylmethylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 162660980) has the molecular formula C19H23IN4O2 and a molecular weight of 466.32 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-[4-(dicyclopropylmethylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-4-[4-(dicyclopropylmethylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[3.1.0]hexane-2,3-diol
PubChem CID162660980
Molecular FormulaC19H23IN4O2
Molecular Weight466.32 g/mol
Exact Mass466.09
IUPAC Name(1R,2R,3S,4R,5S)-4-[4-(dicyclopropylmethylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESO[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1ccc2c(NC(C3CC3)C3CC3)nc(I)nc21
InChIInChI=1S/C19H23IN4O2/c20-19-22-17(21-13(8-1-2-8)9-3-4-9)10-5-6-24(18(10)23-19)14-11-7-12(11)15(25)16(14)26/h5-6,8-9,11-16,25-26H,1-4,7H2,(H,21,22,23)/t11-,12+,14+,15+,16-/m0/s1
InChIKeyQPHSMEXKXHZHKT-USNPWTNRSA-N
XLogP2.55
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4R,5S)-4-[4-(dicyclopropylmethylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[3.1.0]hexane-2,3-diol with MolForge

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Related Compounds

6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-1H-pyridin-2-one
CID 156327000
(1S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 44367014
(1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(azidomethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 155543135
(1R,2R,3S,4R,5S)-4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 155562414
(1R,2R,3S,4R,5S)-4-[4-[[(1R)-1-cyclopropylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 162649212
(1R,2R,3S,4R,5S)-4-[2-chloro-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 162661262
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 6480510
(1R,2S,3R)-3-(4-Amino-pyrrolo(2,3-d)pyrimidin-7-yl)-cyclopentane-1,2-diol
CID 472633
(1R,2S,3R,4S,5S)-4-amino-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol
CID 155526367
(1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 155541418
(1R,2S,3R,4R,5S)-1-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-(aminomethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 155549960
(1R,2R,3S,4R,5S)-4-[4-[[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 162657167

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-4-[4-(dicyclopropylmethylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2R,3S,4R,5S)-4-[4-(dicyclopropylmethylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[3.1.0]hexane-2,3-diol (CID 162660980) is (1R,2R,3S,4R,5S)-4-[4-(dicyclopropylmethylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,4R,5S)-4-[4-(dicyclopropylmethylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2R,3S,4R,5S)-4-[4-(dicyclopropylmethylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[3.1.0]hexane-2,3-diol is O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1ccc2c(NC(C3CC3)C3CC3)nc(I)nc21.
What is the InChIKey of (1R,2R,3S,4R,5S)-4-[4-(dicyclopropylmethylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is QPHSMEXKXHZHKT-USNPWTNRSA-N. The full InChI is InChI=1S/C19H23IN4O2/c20-19-22-17(21-13(8-1-2-8)9-3-4-9)10-5-6-24(18(10)23-19)14-11-7-12(11)15(25)16(14)26/h5-6,8-9,11-16,25-26H,1-4,7H2,(H,21,22,23)/t11-,12+,14+,15+,16-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-4-[4-(dicyclopropylmethylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[3.1.0]hexane-2,3-diol?
(1R,2R,3S,4R,5S)-4-[4-(dicyclopropylmethylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 466.32 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-4-[4-(dicyclopropylmethylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 162660980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).