(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

C22H27ClN6O3 — CID 155530292

IUPAC(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
SMILESO=C(NC1CC1)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)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-/m0/s1
InChIKeyAKLVJLLZBWQCQV-FVAGCKFDSA-N
MW458.95 g/mol
LogP1.64
Rot. Bonds5

About (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

(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 (PubChem CID 155530292) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155530292
Molecular FormulaC22H27ClN6O3
Molecular Weight458.95 g/mol
Exact Mass458.18
IUPAC Name(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
SMILESO=C(NC1CC1)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)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-/m0/s1
InChIKeyAKLVJLLZBWQCQV-FVAGCKFDSA-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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NC1CC1)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc31)[C@H](O)[C@@H]2O.
What is the InChIKey of (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?
The InChIKey is AKLVJLLZBWQCQV-FVAGCKFDSA-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-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 155530292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).