(1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide

C25H26BrIN6O3 — CID 140761502

IUPAC(1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide
SMILESCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CC4c4cccc(Br)c4)nc(I)nc31)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C25H26BrIN6O3/c1-24(2)35-18-17(14-9-25(14,19(18)36-24)22(34)28-3)33-10-29-16-20(31-23(27)32-21(16)33)30-15-8-13(15)11-5-4-6-12(26)7-11/h4-7,10,13-15,17-19H,8-9H2,1-3H3,(H,28,34)(H,30,31,32)/t13?,14-,15?,17-,18-,19-,25+/m1/s1
InChIKeyRRPNUAHBFQFORK-VOQQGLKISA-N
MW665.33 g/mol
LogP3.99
Rot. Bonds5

About (1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide

(1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide (PubChem CID 140761502) has the molecular formula C25H26BrIN6O3 and a molecular weight of 665.33 g/mol. Its IUPAC name is (1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide
PubChem CID140761502
Molecular FormulaC25H26BrIN6O3
Molecular Weight665.33 g/mol
Exact Mass664.03
IUPAC Name(1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide
SMILESCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CC4c4cccc(Br)c4)nc(I)nc31)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C25H26BrIN6O3/c1-24(2)35-18-17(14-9-25(14,19(18)36-24)22(34)28-3)33-10-29-16-20(31-23(27)32-21(16)33)30-15-8-13(15)11-5-4-6-12(26)7-11/h4-7,10,13-15,17-19H,8-9H2,1-3H3,(H,28,34)(H,30,31,32)/t13?,14-,15?,17-,18-,19-,25+/m1/s1
InChIKeyRRPNUAHBFQFORK-VOQQGLKISA-N
XLogP3.99
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.33
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide with MolForge

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Related Compounds

(1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid
CID 146409688
(1R,2S,4S,5R,6S)-5-[5-chloro-7-(cyclobutylmethylamino)imidazo[4,5-b]pyridin-3-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide
CID 162735466
methyl 5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,4R,5S,6R)-8,8-dimethyl-2-(methylcarbamoyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-2-yl]pent-4-ynoate
CID 44596365
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 118707152
(2R,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 146426957
(1R,2R,4R)-4-[2-[2-(3-chlorophenyl)ethynyl]-6-[[(2S)-2-phenylcyclopropyl]amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123338
(1R,2R,3S,4R)-4-[6-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-pyridin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123555
4-[6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 146025656
(1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123399
(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid
CID 140567418
(1R,2R,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123488
(3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 155369667

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide?
The IUPAC name of (1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide (CID 140761502) is (1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide.
What is the SMILES notation for (1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide?
The canonical SMILES for (1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide is CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CC4c4cccc(Br)c4)nc(I)nc31)[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of (1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide?
The InChIKey is RRPNUAHBFQFORK-VOQQGLKISA-N. The full InChI is InChI=1S/C25H26BrIN6O3/c1-24(2)35-18-17(14-9-25(14,19(18)36-24)22(34)28-3)33-10-29-16-20(31-23(27)32-21(16)33)30-15-8-13(15)11-5-4-6-12(26)7-11/h4-7,10,13-15,17-19H,8-9H2,1-3H3,(H,28,34)(H,30,31,32)/t13?,14-,15?,17-,18-,19-,25+/m1/s1.
What are the key properties of (1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide?
(1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide has a molecular weight of 665.33 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide is sourced from PubChem (CID 140761502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).