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

C22H24ClN5O3 — CID 162735342

IUPAC5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-N-[(6-methoxy-2-pyridinyl)methyl]imidazo[4,5-b]pyridin-7-amine
SMILESCOc1cccc(CNc2cc(Cl)nc3c2ncn3[C@@H]2[C@H]3C[C@H]3[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C22H24ClN5O3/c1-22(2)30-19-13-7-12(13)18(20(19)31-22)28-10-25-17-14(8-15(23)27-21(17)28)24-9-11-5-4-6-16(26-11)29-3/h4-6,8,10,12-13,18-20H,7,9H2,1-3H3,(H,24,27)/t12-,13+,18+,19+,20-/m0/s1
InChIKeySRQBUUXFBOFQDS-YCQOOCDKSA-N
MW441.92 g/mol
LogP3.81
Rot. Bonds5

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

5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-N-[(6-methoxy-2-pyridinyl)methyl]imidazo[4,5-b]pyridin-7-amine (PubChem CID 162735342) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 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]-N-[(6-methoxy-2-pyridinyl)methyl]imidazo[4,5-b]pyridin-7-amine.

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]-N-[(6-methoxy-2-pyridinyl)methyl]imidazo[4,5-b]pyridin-7-amine
PubChem CID162735342
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-N-[(6-methoxy-2-pyridinyl)methyl]imidazo[4,5-b]pyridin-7-amine
SMILESCOc1cccc(CNc2cc(Cl)nc3c2ncn3[C@@H]2[C@H]3C[C@H]3[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C22H24ClN5O3/c1-22(2)30-19-13-7-12(13)18(20(19)31-22)28-10-25-17-14(8-15(23)27-21(17)28)24-9-11-5-4-6-16(26-11)29-3/h4-6,8,10,12-13,18-20H,7,9H2,1-3H3,(H,24,27)/t12-,13+,18+,19+,20-/m0/s1
InChIKeySRQBUUXFBOFQDS-YCQOOCDKSA-N
XLogP3.81
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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]-N-[(6-methoxy-2-pyridinyl)methyl]imidazo[4,5-b]pyridin-7-amine?
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]-N-[(6-methoxy-2-pyridinyl)methyl]imidazo[4,5-b]pyridin-7-amine (CID 162735342) is 5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-N-[(6-methoxy-2-pyridinyl)methyl]imidazo[4,5-b]pyridin-7-amine.
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]-N-[(6-methoxy-2-pyridinyl)methyl]imidazo[4,5-b]pyridin-7-amine?
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]-N-[(6-methoxy-2-pyridinyl)methyl]imidazo[4,5-b]pyridin-7-amine is COc1cccc(CNc2cc(Cl)nc3c2ncn3[C@@H]2[C@H]3C[C@H]3[C@H]3OC(C)(C)O[C@H]32)n1.
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]-N-[(6-methoxy-2-pyridinyl)methyl]imidazo[4,5-b]pyridin-7-amine?
The InChIKey is SRQBUUXFBOFQDS-YCQOOCDKSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-22(2)30-19-13-7-12(13)18(20(19)31-22)28-10-25-17-14(8-15(23)27-21(17)28)24-9-11-5-4-6-16(26-11)29-3/h4-6,8,10,12-13,18-20H,7,9H2,1-3H3,(H,24,27)/t12-,13+,18+,19+,20-/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]-N-[(6-methoxy-2-pyridinyl)methyl]imidazo[4,5-b]pyridin-7-amine?
5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-N-[(6-methoxy-2-pyridinyl)methyl]imidazo[4,5-b]pyridin-7-amine has a molecular weight of 441.92 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]-N-[(6-methoxy-2-pyridinyl)methyl]imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 162735342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).