(E)-3-[(2,6-dichloro-4-pyridinyl)amino]-3-[2-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-2-propan-2-ylhydrazinyl]prop-2-enenitrile

C22H26Cl2N8 — CID 138675548

IUPAC(E)-3-[(2,6-dichloro-4-pyridinyl)amino]-3-[2-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-2-propan-2-ylhydrazinyl]prop-2-enenitrile
SMILESCc1nn(C)c2nc(N(N/C(=C/C#N)Nc3cc(Cl)nc(Cl)c3)C(C)C)cc(C(C)C)c12
InChIInChI=1S/C22H26Cl2N8/c1-12(2)16-11-20(28-22-21(16)14(5)29-31(22)6)32(13(3)4)30-19(7-8-25)26-15-9-17(23)27-18(24)10-15/h7,9-13,30H,1-6H3,(H,26,27)/b19-7+
InChIKeyRFGMGQOVDCRMGV-FBCYGCLPSA-N
MW473.41 g/mol
LogP5.30
Rot. Bonds7

About (E)-3-[(2,6-dichloro-4-pyridinyl)amino]-3-[2-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-2-propan-2-ylhydrazinyl]prop-2-enenitrile

(E)-3-[(2,6-dichloro-4-pyridinyl)amino]-3-[2-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-2-propan-2-ylhydrazinyl]prop-2-enenitrile (PubChem CID 138675548) has the molecular formula C22H26Cl2N8 and a molecular weight of 473.41 g/mol. Its IUPAC name is (E)-3-[(2,6-dichloro-4-pyridinyl)amino]-3-[2-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-2-propan-2-ylhydrazinyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(2,6-dichloro-4-pyridinyl)amino]-3-[2-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-2-propan-2-ylhydrazinyl]prop-2-enenitrile
PubChem CID138675548
Molecular FormulaC22H26Cl2N8
Molecular Weight473.41 g/mol
Exact Mass472.17
IUPAC Name(E)-3-[(2,6-dichloro-4-pyridinyl)amino]-3-[2-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-2-propan-2-ylhydrazinyl]prop-2-enenitrile
SMILESCc1nn(C)c2nc(N(N/C(=C/C#N)Nc3cc(Cl)nc(Cl)c3)C(C)C)cc(C(C)C)c12
InChIInChI=1S/C22H26Cl2N8/c1-12(2)16-11-20(28-22-21(16)14(5)29-31(22)6)32(13(3)4)30-19(7-8-25)26-15-9-17(23)27-18(24)10-15/h7,9-13,30H,1-6H3,(H,26,27)/b19-7+
InChIKeyRFGMGQOVDCRMGV-FBCYGCLPSA-N
XLogP5.30
TPSA94.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.41
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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 (E)-3-[(2,6-dichloro-4-pyridinyl)amino]-3-[2-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-2-propan-2-ylhydrazinyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[(2,6-dichloro-4-pyridinyl)amino]-3-[2-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-2-propan-2-ylhydrazinyl]prop-2-enenitrile (CID 138675548) is (E)-3-[(2,6-dichloro-4-pyridinyl)amino]-3-[2-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-2-propan-2-ylhydrazinyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[(2,6-dichloro-4-pyridinyl)amino]-3-[2-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-2-propan-2-ylhydrazinyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[(2,6-dichloro-4-pyridinyl)amino]-3-[2-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-2-propan-2-ylhydrazinyl]prop-2-enenitrile is Cc1nn(C)c2nc(N(N/C(=C/C#N)Nc3cc(Cl)nc(Cl)c3)C(C)C)cc(C(C)C)c12.
What is the InChIKey of (E)-3-[(2,6-dichloro-4-pyridinyl)amino]-3-[2-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-2-propan-2-ylhydrazinyl]prop-2-enenitrile?
The InChIKey is RFGMGQOVDCRMGV-FBCYGCLPSA-N. The full InChI is InChI=1S/C22H26Cl2N8/c1-12(2)16-11-20(28-22-21(16)14(5)29-31(22)6)32(13(3)4)30-19(7-8-25)26-15-9-17(23)27-18(24)10-15/h7,9-13,30H,1-6H3,(H,26,27)/b19-7+.
What are the key properties of (E)-3-[(2,6-dichloro-4-pyridinyl)amino]-3-[2-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-2-propan-2-ylhydrazinyl]prop-2-enenitrile?
(E)-3-[(2,6-dichloro-4-pyridinyl)amino]-3-[2-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-2-propan-2-ylhydrazinyl]prop-2-enenitrile has a molecular weight of 473.41 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2,6-dichloro-4-pyridinyl)amino]-3-[2-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-2-propan-2-ylhydrazinyl]prop-2-enenitrile is sourced from PubChem (CID 138675548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).