5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile

C18H20ClN5O2 — CID 162735373

IUPAC5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile
SMILESCCNc1c(C#N)c(Cl)nc2c1ncn2[C@@H]1[C@H]2C[C@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H20ClN5O2/c1-4-21-11-10(6-20)16(19)23-17-12(11)22-7-24(17)13-8-5-9(8)14-15(13)26-18(2,3)25-14/h7-9,13-15H,4-5H2,1-3H3,(H,21,23)/t8-,9+,13+,14+,15-/m0/s1
InChIKeyCWPVXWUEZGTCCJ-LFNVJSRFSA-N
MW373.84 g/mol
LogP3.10
Rot. Bonds3

About 5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile

5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile (PubChem CID 162735373) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile
PubChem CID162735373
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile
SMILESCCNc1c(C#N)c(Cl)nc2c1ncn2[C@@H]1[C@H]2C[C@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H20ClN5O2/c1-4-21-11-10(6-20)16(19)23-17-12(11)22-7-24(17)13-8-5-9(8)14-15(13)26-18(2,3)25-14/h7-9,13-15H,4-5H2,1-3H3,(H,21,23)/t8-,9+,13+,14+,15-/m0/s1
InChIKeyCWPVXWUEZGTCCJ-LFNVJSRFSA-N
XLogP3.10
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile (CID 162735373) is 5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile is CCNc1c(C#N)c(Cl)nc2c1ncn2[C@@H]1[C@H]2C[C@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is CWPVXWUEZGTCCJ-LFNVJSRFSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-4-21-11-10(6-20)16(19)23-17-12(11)22-7-24(17)13-8-5-9(8)14-15(13)26-18(2,3)25-14/h7-9,13-15H,4-5H2,1-3H3,(H,21,23)/t8-,9+,13+,14+,15-/m0/s1.
What are the key properties of 5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile?
5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 373.84 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 162735373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).