3-cyano-2-(2,6-dichloro-4-pyridinyl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl]-1-propylguanidine

C22H26Cl2N8 — CID 149067034

IUPAC3-cyano-2-(2,6-dichloro-4-pyridinyl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl]-1-propylguanidine
SMILESCCCN(Cc1cc(C(C)C)c2c(C)nn(C)c2n1)/C(=N/c1cc(Cl)nc(Cl)c1)NC#N
InChIInChI=1S/C22H26Cl2N8/c1-6-7-32(22(26-12-25)28-15-9-18(23)29-19(24)10-15)11-16-8-17(13(2)3)20-14(4)30-31(5)21(20)27-16/h8-10,13H,6-7,11H2,1-5H3,(H,26,28,29)
InChIKeySWMGCYZMDXJMAK-UHFFFAOYSA-N
MW473.41 g/mol
LogP5.07
Rot. Bonds6

About 3-cyano-2-(2,6-dichloro-4-pyridinyl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl]-1-propylguanidine

3-cyano-2-(2,6-dichloro-4-pyridinyl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl]-1-propylguanidine (PubChem CID 149067034) has the molecular formula C22H26Cl2N8 and a molecular weight of 473.41 g/mol. Its IUPAC name is 3-cyano-2-(2,6-dichloro-4-pyridinyl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl]-1-propylguanidine.

Molecular Properties

Compound Name3-cyano-2-(2,6-dichloro-4-pyridinyl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl]-1-propylguanidine
PubChem CID149067034
Molecular FormulaC22H26Cl2N8
Molecular Weight473.41 g/mol
Exact Mass472.17
IUPAC Name3-cyano-2-(2,6-dichloro-4-pyridinyl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl]-1-propylguanidine
SMILESCCCN(Cc1cc(C(C)C)c2c(C)nn(C)c2n1)/C(=N/c1cc(Cl)nc(Cl)c1)NC#N
InChIInChI=1S/C22H26Cl2N8/c1-6-7-32(22(26-12-25)28-15-9-18(23)29-19(24)10-15)11-16-8-17(13(2)3)20-14(4)30-31(5)21(20)27-16/h8-10,13H,6-7,11H2,1-5H3,(H,26,28,29)
InChIKeySWMGCYZMDXJMAK-UHFFFAOYSA-N
XLogP5.07
TPSA95.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.41
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-(2,6-dichloro-4-pyridinyl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl]-1-propylguanidine?
The IUPAC name of 3-cyano-2-(2,6-dichloro-4-pyridinyl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl]-1-propylguanidine (CID 149067034) is 3-cyano-2-(2,6-dichloro-4-pyridinyl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl]-1-propylguanidine.
What is the SMILES notation for 3-cyano-2-(2,6-dichloro-4-pyridinyl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl]-1-propylguanidine?
The canonical SMILES for 3-cyano-2-(2,6-dichloro-4-pyridinyl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl]-1-propylguanidine is CCCN(Cc1cc(C(C)C)c2c(C)nn(C)c2n1)/C(=N/c1cc(Cl)nc(Cl)c1)NC#N.
What is the InChIKey of 3-cyano-2-(2,6-dichloro-4-pyridinyl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl]-1-propylguanidine?
The InChIKey is SWMGCYZMDXJMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N8/c1-6-7-32(22(26-12-25)28-15-9-18(23)29-19(24)10-15)11-16-8-17(13(2)3)20-14(4)30-31(5)21(20)27-16/h8-10,13H,6-7,11H2,1-5H3,(H,26,28,29).
What are the key properties of 3-cyano-2-(2,6-dichloro-4-pyridinyl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl]-1-propylguanidine?
3-cyano-2-(2,6-dichloro-4-pyridinyl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl]-1-propylguanidine has a molecular weight of 473.41 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-(2,6-dichloro-4-pyridinyl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl]-1-propylguanidine is sourced from PubChem (CID 149067034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).