1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea

C19H23ClN6O2 — CID 52912064

IUPAC1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea
SMILESCOc1cc(NC(=O)NCc2cc(C(C)C)c3c(n2)c(C)nn3C)cc(Cl)n1
InChIInChI=1S/C19H23ClN6O2/c1-10(2)14-6-13(22-17-11(3)25-26(4)18(14)17)9-21-19(27)23-12-7-15(20)24-16(8-12)28-5/h6-8,10H,9H2,1-5H3,(H2,21,23,24,27)
InChIKeyVBJHQEDFVPOUBY-UHFFFAOYSA-N
MW402.89 g/mol
LogP3.78
Rot. Bonds5

About 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea

1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea (PubChem CID 52912064) has the molecular formula C19H23ClN6O2 and a molecular weight of 402.89 g/mol. Its IUPAC name is 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea
PubChem CID52912064
Molecular FormulaC19H23ClN6O2
Molecular Weight402.89 g/mol
Exact Mass402.16
IUPAC Name1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea
SMILESCOc1cc(NC(=O)NCc2cc(C(C)C)c3c(n2)c(C)nn3C)cc(Cl)n1
InChIInChI=1S/C19H23ClN6O2/c1-10(2)14-6-13(22-17-11(3)25-26(4)18(14)17)9-21-19(27)23-12-7-15(20)24-16(8-12)28-5/h6-8,10H,9H2,1-5H3,(H2,21,23,24,27)
InChIKeyVBJHQEDFVPOUBY-UHFFFAOYSA-N
XLogP3.78
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea?
The IUPAC name of 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea (CID 52912064) is 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea.
What is the SMILES notation for 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea?
The canonical SMILES for 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea is COc1cc(NC(=O)NCc2cc(C(C)C)c3c(n2)c(C)nn3C)cc(Cl)n1.
What is the InChIKey of 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea?
The InChIKey is VBJHQEDFVPOUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O2/c1-10(2)14-6-13(22-17-11(3)25-26(4)18(14)17)9-21-19(27)23-12-7-15(20)24-16(8-12)28-5/h6-8,10H,9H2,1-5H3,(H2,21,23,24,27).
What are the key properties of 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea?
1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea has a molecular weight of 402.89 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea is sourced from PubChem (CID 52912064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).