N-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide

C26H29ClN6O3 — CID 166570772

IUPACN-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide
SMILESO=C(NCN(c1nc(Cl)nc2c1ncn2[C@H]1C(O)[C@@H](O)C2C[C@@H]21)C(C1CC1)C1CC1)c1ccccc1
InChIInChI=1S/C26H29ClN6O3/c27-26-30-23(18-24(31-26)33(11-28-18)20-16-10-17(16)21(34)22(20)35)32(19(13-6-7-13)14-8-9-14)12-29-25(36)15-4-2-1-3-5-15/h1-5,11,13-14,16-17,19-22,34-35H,6-10,12H2,(H,29,36)/t16-,17?,20+,21-,22?/m0/s1
InChIKeyICNMZALRHRXRQC-RJPKHAGVSA-N
MW509.01 g/mol
LogP2.77
Rot. Bonds8

About N-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide

N-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide (PubChem CID 166570772) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is N-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide
PubChem CID166570772
Molecular FormulaC26H29ClN6O3
Molecular Weight509.01 g/mol
Exact Mass508.20
IUPAC NameN-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide
SMILESO=C(NCN(c1nc(Cl)nc2c1ncn2[C@H]1C(O)[C@@H](O)C2C[C@@H]21)C(C1CC1)C1CC1)c1ccccc1
InChIInChI=1S/C26H29ClN6O3/c27-26-30-23(18-24(31-26)33(11-28-18)20-16-10-17(16)21(34)22(20)35)32(19(13-6-7-13)14-8-9-14)12-29-25(36)15-4-2-1-3-5-15/h1-5,11,13-14,16-17,19-22,34-35H,6-10,12H2,(H,29,36)/t16-,17?,20+,21-,22?/m0/s1
InChIKeyICNMZALRHRXRQC-RJPKHAGVSA-N
XLogP2.77
TPSA116.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide with MolForge

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Related Compounds

(1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70676458
(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 88959674
(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
(1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70684947
1-(2-chloro-9-cyclopentylpurin-6-yl)-1-(2-chlorophenyl)hydrazine
CID 18001860
2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine
CID 70676943
4-(7-aminoimidazo[4,5-b]pyridin-3-yl)bicyclo[3.1.0]hexane-2,3-diol
CID 162735464
(1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 46844310
3-[(1S,2R,3S,4R)-4-[2-chloro-6-[hydroxymethyl(2-phenylethyl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]imidazolidine-2,4-dione
CID 87614248
3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
CID 25002986
[(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469422
[1-[[(2R,3S,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid
CID 146559687

Frequently Asked Questions

What is the IUPAC name of N-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide?
The IUPAC name of N-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide (CID 166570772) is N-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide.
What is the SMILES notation for N-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide?
The canonical SMILES for N-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide is O=C(NCN(c1nc(Cl)nc2c1ncn2[C@H]1C(O)[C@@H](O)C2C[C@@H]21)C(C1CC1)C1CC1)c1ccccc1.
What is the InChIKey of N-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide?
The InChIKey is ICNMZALRHRXRQC-RJPKHAGVSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c27-26-30-23(18-24(31-26)33(11-28-18)20-16-10-17(16)21(34)22(20)35)32(19(13-6-7-13)14-8-9-14)12-29-25(36)15-4-2-1-3-5-15/h1-5,11,13-14,16-17,19-22,34-35H,6-10,12H2,(H,29,36)/t16-,17?,20+,21-,22?/m0/s1.
What are the key properties of N-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide?
N-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide has a molecular weight of 509.01 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide is sourced from PubChem (CID 166570772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).