1-(2,6-dichloro-4-pyridinyl)-3-[(3-methyl-4-propan-2-yl-1-prop-2-enylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

C19H21Cl2N7O — CID 86303581

IUPAC1-(2,6-dichloro-4-pyridinyl)-3-[(3-methyl-4-propan-2-yl-1-prop-2-enylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
SMILESC=CCn1nc(C)c2c(C(C)C)cc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)nc21
InChIInChI=1S/C19H21Cl2N7O/c1-5-6-28-18-17(11(4)27-28)13(10(2)3)9-16(24-18)25-26-19(29)22-12-7-14(20)23-15(21)8-12/h5,7-10H,1,6H2,2-4H3,(H,24,25)(H2,22,23,26,29)
InChIKeyQTRXSBUIHCYTDW-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.90
Rot. Bonds6

About 1-(2,6-dichloro-4-pyridinyl)-3-[(3-methyl-4-propan-2-yl-1-prop-2-enylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

1-(2,6-dichloro-4-pyridinyl)-3-[(3-methyl-4-propan-2-yl-1-prop-2-enylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (PubChem CID 86303581) has the molecular formula C19H21Cl2N7O and a molecular weight of 434.33 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-pyridinyl)-3-[(3-methyl-4-propan-2-yl-1-prop-2-enylpyrazolo[5,4-b]pyridin-6-yl)amino]urea.

Molecular Properties

Compound Name1-(2,6-dichloro-4-pyridinyl)-3-[(3-methyl-4-propan-2-yl-1-prop-2-enylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
PubChem CID86303581
Molecular FormulaC19H21Cl2N7O
Molecular Weight434.33 g/mol
Exact Mass433.12
IUPAC Name1-(2,6-dichloro-4-pyridinyl)-3-[(3-methyl-4-propan-2-yl-1-prop-2-enylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
SMILESC=CCn1nc(C)c2c(C(C)C)cc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)nc21
InChIInChI=1S/C19H21Cl2N7O/c1-5-6-28-18-17(11(4)27-28)13(10(2)3)9-16(24-18)25-26-19(29)22-12-7-14(20)23-15(21)8-12/h5,7-10H,1,6H2,2-4H3,(H,24,25)(H2,22,23,26,29)
InChIKeyQTRXSBUIHCYTDW-UHFFFAOYSA-N
XLogP4.90
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(3-methyl-4-propan-2-yl-1-prop-2-enylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
The IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[(3-methyl-4-propan-2-yl-1-prop-2-enylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (CID 86303581) is 1-(2,6-dichloro-4-pyridinyl)-3-[(3-methyl-4-propan-2-yl-1-prop-2-enylpyrazolo[5,4-b]pyridin-6-yl)amino]urea.
What is the SMILES notation for 1-(2,6-dichloro-4-pyridinyl)-3-[(3-methyl-4-propan-2-yl-1-prop-2-enylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
The canonical SMILES for 1-(2,6-dichloro-4-pyridinyl)-3-[(3-methyl-4-propan-2-yl-1-prop-2-enylpyrazolo[5,4-b]pyridin-6-yl)amino]urea is C=CCn1nc(C)c2c(C(C)C)cc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)nc21.
What is the InChIKey of 1-(2,6-dichloro-4-pyridinyl)-3-[(3-methyl-4-propan-2-yl-1-prop-2-enylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
The InChIKey is QTRXSBUIHCYTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N7O/c1-5-6-28-18-17(11(4)27-28)13(10(2)3)9-16(24-18)25-26-19(29)22-12-7-14(20)23-15(21)8-12/h5,7-10H,1,6H2,2-4H3,(H,24,25)(H2,22,23,26,29).
What are the key properties of 1-(2,6-dichloro-4-pyridinyl)-3-[(3-methyl-4-propan-2-yl-1-prop-2-enylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
1-(2,6-dichloro-4-pyridinyl)-3-[(3-methyl-4-propan-2-yl-1-prop-2-enylpyrazolo[5,4-b]pyridin-6-yl)amino]urea has a molecular weight of 434.33 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-pyridinyl)-3-[(3-methyl-4-propan-2-yl-1-prop-2-enylpyrazolo[5,4-b]pyridin-6-yl)amino]urea is sourced from PubChem (CID 86303581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).