(2R,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide

C22H27ClN6O3 — CID 163423449

IUPAC(2R,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide
SMILESO=C(NC1CC1)C12CC1[C@@H](n1cnc3c(NC4CC5CCC4C5)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C22H27ClN6O3/c23-21-27-18(26-13-6-9-1-2-10(13)5-9)14-19(28-21)29(8-24-14)15-12-7-22(12,17(31)16(15)30)20(32)25-11-3-4-11/h8-13,15-17,30-31H,1-7H2,(H,25,32)(H,26,27,28)/t9?,10?,12?,13?,15-,16+,17+,22?/m1/s1
InChIKeyAKLVJLLZBWQCQV-QCROJDKRSA-N
MW458.95 g/mol
LogP1.64
Rot. Bonds5

About (2R,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide

(2R,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 163423449) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is (2R,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide
PubChem CID163423449
Molecular FormulaC22H27ClN6O3
Molecular Weight458.95 g/mol
Exact Mass458.18
IUPAC Name(2R,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide
SMILESO=C(NC1CC1)C12CC1[C@@H](n1cnc3c(NC4CC5CCC4C5)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C22H27ClN6O3/c23-21-27-18(26-13-6-9-1-2-10(13)5-9)14-19(28-21)29(8-24-14)15-12-7-22(12,17(31)16(15)30)20(32)25-11-3-4-11/h8-13,15-17,30-31H,1-7H2,(H,25,32)(H,26,27,28)/t9?,10?,12?,13?,15-,16+,17+,22?/m1/s1
InChIKeyAKLVJLLZBWQCQV-QCROJDKRSA-N
XLogP1.64
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(1S,2R,3S,4R,5S)-4-[6-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide
CID 155530292
(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide;(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-1-carboxamide
CID 163580639
(1S,2R,3S,4R,5S)-4-[6-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]-1-(chloromethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 155557387
(1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70691614
4-[6-(cyclobutylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 123818272
(1R,2R,4R)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123435
(1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 73355960
(1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 68763260
(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
(2R,3R,4S,5R)-2-[6-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71454442
(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
1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]urea
CID 59418919

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (2R,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide (CID 163423449) is (2R,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (2R,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (2R,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide is O=C(NC1CC1)C12CC1[C@@H](n1cnc3c(NC4CC5CCC4C5)nc(Cl)nc31)[C@H](O)[C@@H]2O.
What is the InChIKey of (2R,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is AKLVJLLZBWQCQV-QCROJDKRSA-N. The full InChI is InChI=1S/C22H27ClN6O3/c23-21-27-18(26-13-6-9-1-2-10(13)5-9)14-19(28-21)29(8-24-14)15-12-7-22(12,17(31)16(15)30)20(32)25-11-3-4-11/h8-13,15-17,30-31H,1-7H2,(H,25,32)(H,26,27,28)/t9?,10?,12?,13?,15-,16+,17+,22?/m1/s1.
What are the key properties of (2R,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide?
(2R,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 458.95 g/mol, XLogP of 1.64, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 163423449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).