5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine

C22H21Cl3N4O2 — CID 162735353

IUPAC5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine
SMILESCC1(C)O[C@@H]2[C@@H]3C[C@@H]3[C@@H](n3cnc4c(NCc5cc(Cl)ccc5Cl)cc(Cl)nc43)[C@@H]2O1
InChIInChI=1S/C22H21Cl3N4O2/c1-22(2)30-19-13-6-12(13)18(20(19)31-22)29-9-27-17-15(7-16(25)28-21(17)29)26-8-10-5-11(23)3-4-14(10)24/h3-5,7,9,12-13,18-20H,6,8H2,1-2H3,(H,26,28)/t12-,13+,18+,19+,20-/m0/s1
InChIKeyJSOSKQIDQKRMDI-YCQOOCDKSA-N
MW479.80 g/mol
LogP5.71
Rot. Bonds4

About 5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine

5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine (PubChem CID 162735353) has the molecular formula C22H21Cl3N4O2 and a molecular weight of 479.80 g/mol. Its IUPAC name is 5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine
PubChem CID162735353
Molecular FormulaC22H21Cl3N4O2
Molecular Weight479.80 g/mol
Exact Mass478.07
IUPAC Name5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine
SMILESCC1(C)O[C@@H]2[C@@H]3C[C@@H]3[C@@H](n3cnc4c(NCc5cc(Cl)ccc5Cl)cc(Cl)nc43)[C@@H]2O1
InChIInChI=1S/C22H21Cl3N4O2/c1-22(2)30-19-13-6-12(13)18(20(19)31-22)29-9-27-17-15(7-16(25)28-21(17)29)26-8-10-5-11(23)3-4-14(10)24/h3-5,7,9,12-13,18-20H,6,8H2,1-2H3,(H,26,28)/t12-,13+,18+,19+,20-/m0/s1
InChIKeyJSOSKQIDQKRMDI-YCQOOCDKSA-N
XLogP5.71
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.80
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine (CID 162735353) is 5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine is CC1(C)O[C@@H]2[C@@H]3C[C@@H]3[C@@H](n3cnc4c(NCc5cc(Cl)ccc5Cl)cc(Cl)nc43)[C@@H]2O1.
What is the InChIKey of 5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine?
The InChIKey is JSOSKQIDQKRMDI-YCQOOCDKSA-N. The full InChI is InChI=1S/C22H21Cl3N4O2/c1-22(2)30-19-13-6-12(13)18(20(19)31-22)29-9-27-17-15(7-16(25)28-21(17)29)26-8-10-5-11(23)3-4-14(10)24/h3-5,7,9,12-13,18-20H,6,8H2,1-2H3,(H,26,28)/t12-,13+,18+,19+,20-/m0/s1.
What are the key properties of 5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine?
5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine has a molecular weight of 479.80 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 162735353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).