1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea

C19H23Cl2N7O2 — CID 86303732

IUPAC1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea
SMILESCc1nn(C)c2nc(N(CCO)NC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12
InChIInChI=1S/C19H23Cl2N7O2/c1-10(2)13-9-16(24-18-17(13)11(3)25-27(18)4)28(5-6-29)26-19(30)22-12-7-14(20)23-15(21)8-12/h7-10,29H,5-6H2,1-4H3,(H2,22,23,26,30)
InChIKeyREWKMHWDRLICNF-UHFFFAOYSA-N
MW452.35 g/mol
LogP3.64
Rot. Bonds6

About 1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea

1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea (PubChem CID 86303732) has the molecular formula C19H23Cl2N7O2 and a molecular weight of 452.35 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea.

Molecular Properties

Compound Name1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea
PubChem CID86303732
Molecular FormulaC19H23Cl2N7O2
Molecular Weight452.35 g/mol
Exact Mass451.13
IUPAC Name1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea
SMILESCc1nn(C)c2nc(N(CCO)NC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12
InChIInChI=1S/C19H23Cl2N7O2/c1-10(2)13-9-16(24-18-17(13)11(3)25-27(18)4)28(5-6-29)26-19(30)22-12-7-14(20)23-15(21)8-12/h7-10,29H,5-6H2,1-4H3,(H2,22,23,26,30)
InChIKeyREWKMHWDRLICNF-UHFFFAOYSA-N
XLogP3.64
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea?
The IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea (CID 86303732) is 1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea.
What is the SMILES notation for 1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea?
The canonical SMILES for 1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea is Cc1nn(C)c2nc(N(CCO)NC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12.
What is the InChIKey of 1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea?
The InChIKey is REWKMHWDRLICNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N7O2/c1-10(2)13-9-16(24-18-17(13)11(3)25-27(18)4)28(5-6-29)26-19(30)22-12-7-14(20)23-15(21)8-12/h7-10,29H,5-6H2,1-4H3,(H2,22,23,26,30).
What are the key properties of 1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea?
1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea has a molecular weight of 452.35 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea is sourced from PubChem (CID 86303732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).