(3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H21ClN4O4 — CID 165176214

IUPAC(3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(c2cnc3c(NC4CCCC4)cc(Cl)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H21ClN4O4/c17-12-5-9(19-8-3-1-2-4-8)16-18-6-10(21(16)20-12)15-14(24)13(23)11(7-22)25-15/h5-6,8,11,13-15,19,22-24H,1-4,7H2/t11-,13-,14-,15?/m1/s1
InChIKeyPZGNNAMOVRWYEZ-XIBUKWPUSA-N
MW368.82 g/mol
LogP0.89
Rot. Bonds4

About (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 165176214) has the molecular formula C16H21ClN4O4 and a molecular weight of 368.82 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID165176214
Molecular FormulaC16H21ClN4O4
Molecular Weight368.82 g/mol
Exact Mass368.13
IUPAC Name(3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(c2cnc3c(NC4CCCC4)cc(Cl)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H21ClN4O4/c17-12-5-9(19-8-3-1-2-4-8)16-18-6-10(21(16)20-12)15-14(24)13(23)11(7-22)25-15/h5-6,8,11,13-15,19,22-24H,1-4,7H2/t11-,13-,14-,15?/m1/s1
InChIKeyPZGNNAMOVRWYEZ-XIBUKWPUSA-N
XLogP0.89
TPSA112.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155228153
(2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 165176206
(2R,4S,5R)-2-[5-chloro-7-(cyclopentylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162472616
[[(2R,3S,4R)-5-(6-chloro-8-cyclopentyloxyimidazo[1,2-b]pyridazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 165176223
(2R,4S,5R)-2-[5-chloro-7-(cyclobutylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162472540
[[(2R,3S,4R,5S)-5-[8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 167337610
2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 123636704
[[(2R,3S,4R,5S)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 167337556
[[(2R,3S,4R)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 165176239
(2S,3R,5S)-2-[4-(cyclopentylamino)-2-ethenylimidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 155228296
[[(2R,3S,4R,5S)-5-[6-chloro-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 167337552
[[(2R,3S,4R,5S)-5-[6-chloro-8-(1,3-dihydroisoindol-2-yl)imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 167337608

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 165176214) is (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1OC(c2cnc3c(NC4CCCC4)cc(Cl)nn23)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is PZGNNAMOVRWYEZ-XIBUKWPUSA-N. The full InChI is InChI=1S/C16H21ClN4O4/c17-12-5-9(19-8-3-1-2-4-8)16-18-6-10(21(16)20-12)15-14(24)13(23)11(7-22)25-15/h5-6,8,11,13-15,19,22-24H,1-4,7H2/t11-,13-,14-,15?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 368.82 g/mol, XLogP of 0.89, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 165176214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).