(Z)-3-[butyl-(2,6-dichloro-4-pyridinyl)amino]-3-[(1,3-dimethyl-4-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-1-ium-6-yl)methylamino]prop-2-enenitrile

C24H30Cl2N7+ — CID 147373835

IUPAC(Z)-3-[butyl-(2,6-dichloro-4-pyridinyl)amino]-3-[(1,3-dimethyl-4-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-1-ium-6-yl)methylamino]prop-2-enenitrile
SMILESCCCCN(/C(=C\C#N)NCc1cc(C(C)C)c2c(C)[nH][n+](C)c2n1)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C24H29Cl2N7/c1-6-7-10-33(18-12-20(25)30-21(26)13-18)22(8-9-27)28-14-17-11-19(15(2)3)23-16(4)31-32(5)24(23)29-17/h8,11-13,15,28H,6-7,10,14H2,1-5H3/p+1/b22-8-
InChIKeyDJPWAFXXZMUOJA-UYOCIXKTSA-O
MW487.46 g/mol
LogP5.28
Rot. Bonds9

About (Z)-3-[butyl-(2,6-dichloro-4-pyridinyl)amino]-3-[(1,3-dimethyl-4-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-1-ium-6-yl)methylamino]prop-2-enenitrile

(Z)-3-[butyl-(2,6-dichloro-4-pyridinyl)amino]-3-[(1,3-dimethyl-4-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-1-ium-6-yl)methylamino]prop-2-enenitrile (PubChem CID 147373835) has the molecular formula C24H30Cl2N7+ and a molecular weight of 487.46 g/mol. Its IUPAC name is (Z)-3-[butyl-(2,6-dichloro-4-pyridinyl)amino]-3-[(1,3-dimethyl-4-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-1-ium-6-yl)methylamino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[butyl-(2,6-dichloro-4-pyridinyl)amino]-3-[(1,3-dimethyl-4-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-1-ium-6-yl)methylamino]prop-2-enenitrile
PubChem CID147373835
Molecular FormulaC24H30Cl2N7+
Molecular Weight487.46 g/mol
Exact Mass486.19
IUPAC Name(Z)-3-[butyl-(2,6-dichloro-4-pyridinyl)amino]-3-[(1,3-dimethyl-4-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-1-ium-6-yl)methylamino]prop-2-enenitrile
SMILESCCCCN(/C(=C\C#N)NCc1cc(C(C)C)c2c(C)[nH][n+](C)c2n1)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C24H29Cl2N7/c1-6-7-10-33(18-12-20(25)30-21(26)13-18)22(8-9-27)28-14-17-11-19(15(2)3)23-16(4)31-32(5)24(23)29-17/h8,11-13,15,28H,6-7,10,14H2,1-5H3/p+1/b22-8-
InChIKeyDJPWAFXXZMUOJA-UYOCIXKTSA-O
XLogP5.28
TPSA84.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.46
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (Z)-3-[butyl-(2,6-dichloro-4-pyridinyl)amino]-3-[(1,3-dimethyl-4-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-1-ium-6-yl)methylamino]prop-2-enenitrile with MolForge

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Related Compounds

Jte 013
CID 10223146
4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine
CID 132166808
N1-(3-chlorophenyl)-2-(1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl)hydrazine-1-carboxamide
CID 2820402
3-(4-chlorophenyl)-5-methyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1835852
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
CID 11493905
N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine
CID 57345536
3-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N,N-diethylpropan-1-amine
CID 67160785
N-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 67161715
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propyl-2H-pyrazolo[3,4-d]pyrimidine
CID 67161976
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine
CID 67161992
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propan-2-yl-2H-pyrazolo[3,4-d]pyrimidine
CID 67162133
5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 67162323

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[butyl-(2,6-dichloro-4-pyridinyl)amino]-3-[(1,3-dimethyl-4-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-1-ium-6-yl)methylamino]prop-2-enenitrile?
The IUPAC name of (Z)-3-[butyl-(2,6-dichloro-4-pyridinyl)amino]-3-[(1,3-dimethyl-4-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-1-ium-6-yl)methylamino]prop-2-enenitrile (CID 147373835) is (Z)-3-[butyl-(2,6-dichloro-4-pyridinyl)amino]-3-[(1,3-dimethyl-4-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-1-ium-6-yl)methylamino]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[butyl-(2,6-dichloro-4-pyridinyl)amino]-3-[(1,3-dimethyl-4-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-1-ium-6-yl)methylamino]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[butyl-(2,6-dichloro-4-pyridinyl)amino]-3-[(1,3-dimethyl-4-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-1-ium-6-yl)methylamino]prop-2-enenitrile is CCCCN(/C(=C\C#N)NCc1cc(C(C)C)c2c(C)[nH][n+](C)c2n1)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of (Z)-3-[butyl-(2,6-dichloro-4-pyridinyl)amino]-3-[(1,3-dimethyl-4-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-1-ium-6-yl)methylamino]prop-2-enenitrile?
The InChIKey is DJPWAFXXZMUOJA-UYOCIXKTSA-O. The full InChI is InChI=1S/C24H29Cl2N7/c1-6-7-10-33(18-12-20(25)30-21(26)13-18)22(8-9-27)28-14-17-11-19(15(2)3)23-16(4)31-32(5)24(23)29-17/h8,11-13,15,28H,6-7,10,14H2,1-5H3/p+1/b22-8-.
What are the key properties of (Z)-3-[butyl-(2,6-dichloro-4-pyridinyl)amino]-3-[(1,3-dimethyl-4-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-1-ium-6-yl)methylamino]prop-2-enenitrile?
(Z)-3-[butyl-(2,6-dichloro-4-pyridinyl)amino]-3-[(1,3-dimethyl-4-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-1-ium-6-yl)methylamino]prop-2-enenitrile has a molecular weight of 487.46 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[butyl-(2,6-dichloro-4-pyridinyl)amino]-3-[(1,3-dimethyl-4-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-1-ium-6-yl)methylamino]prop-2-enenitrile is sourced from PubChem (CID 147373835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).