2-chloro-5-fluoro-6-[(1-methylindol-4-yl)amino]pyridine-3-carbonitrile;5-fluoro-6-N-(1-methylindol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate

C30H29ClF2N12O — CID 167585061

IUPAC2-chloro-5-fluoro-6-[(1-methylindol-4-yl)amino]pyridine-3-carbonitrile;5-fluoro-6-N-(1-methylindol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate
SMILESCn1ccc2c(Nc3nc(Cl)c(C#N)cc3F)cccc21.Cn1ccc2c(Nc3nc4n[nH]c(N)c4cc3F)cccc21.NN.O
InChIInChI=1S/C15H10ClFN4.C15H13FN6.H4N2.H2O/c1-21-6-5-10-12(3-2-4-13(10)21)19-15-11(17)7-9(8-18)14(16)20-15;1-22-6-5-8-11(3-2-4-12(8)22)18-15-10(16)7-9-13(17)20-21-14(9)19-15;1-2;/h2-7H,1H3,(H,19,20);2-7H,1H3,(H4,17,18,19,20,21);1-2H2;1H2
InChIKeyGRDPBBVCGAKMHE-UHFFFAOYSA-N
MW647.09 g/mol
LogP4.89
Rot. Bonds4

About 2-chloro-5-fluoro-6-[(1-methylindol-4-yl)amino]pyridine-3-carbonitrile;5-fluoro-6-N-(1-methylindol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate

2-chloro-5-fluoro-6-[(1-methylindol-4-yl)amino]pyridine-3-carbonitrile;5-fluoro-6-N-(1-methylindol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate (PubChem CID 167585061) has the molecular formula C30H29ClF2N12O and a molecular weight of 647.09 g/mol. Its IUPAC name is 2-chloro-5-fluoro-6-[(1-methylindol-4-yl)amino]pyridine-3-carbonitrile;5-fluoro-6-N-(1-methylindol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate.

Molecular Properties

Compound Name2-chloro-5-fluoro-6-[(1-methylindol-4-yl)amino]pyridine-3-carbonitrile;5-fluoro-6-N-(1-methylindol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate
PubChem CID167585061
Molecular FormulaC30H29ClF2N12O
Molecular Weight647.09 g/mol
Exact Mass646.22
IUPAC Name2-chloro-5-fluoro-6-[(1-methylindol-4-yl)amino]pyridine-3-carbonitrile;5-fluoro-6-N-(1-methylindol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate
SMILESCn1ccc2c(Nc3nc(Cl)c(C#N)cc3F)cccc21.Cn1ccc2c(Nc3nc4n[nH]c(N)c4cc3F)cccc21.NN.O
InChIInChI=1S/C15H10ClFN4.C15H13FN6.H4N2.H2O/c1-21-6-5-10-12(3-2-4-13(10)21)19-15-11(17)7-9(8-18)14(16)20-15;1-22-6-5-8-11(3-2-4-12(8)22)18-15-10(16)7-9-13(17)20-21-14(9)19-15;1-2;/h2-7H,1H3,(H,19,20);2-7H,1H3,(H4,17,18,19,20,21);1-2H2;1H2
InChIKeyGRDPBBVCGAKMHE-UHFFFAOYSA-N
XLogP4.89
TPSA221.73 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.09
LogP ≤ 54.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate
CID 167542184
6-N-(2-chloro-3-methylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
CID 164844282
2-chloro-6-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-6-N-methyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
CID 167626097
5-fluoro-6-N-(2-fluoro-5-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
CID 164844279
4-[(3-amino-5-fluoro-2H-pyrazolo[3,4-b]pyridin-6-yl)amino]-1,3-dihydrobenzimidazol-2-one
CID 150001038
2-chloro-5-fluoro-6-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carbonitrile
CID 164844386
2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile
CID 167654468
2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine
CID 167688048
3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile
CID 167697189
2-chloro-5-fluoro-6-[(6-methyl-2,3-dihydro-1H-inden-4-yl)amino]pyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;6-methyl-2,3-dihydro-1H-inden-4-amine
CID 167656589
2-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)-4,5-dimethylpyridine-3-carbonitrile;6-N-(2,3-dihydro-1H-inden-4-yl)-4,5-dimethyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
CID 167665453
6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile
CID 141442624

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-6-[(1-methylindol-4-yl)amino]pyridine-3-carbonitrile;5-fluoro-6-N-(1-methylindol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate?
The IUPAC name of 2-chloro-5-fluoro-6-[(1-methylindol-4-yl)amino]pyridine-3-carbonitrile;5-fluoro-6-N-(1-methylindol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate (CID 167585061) is 2-chloro-5-fluoro-6-[(1-methylindol-4-yl)amino]pyridine-3-carbonitrile;5-fluoro-6-N-(1-methylindol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate.
What is the SMILES notation for 2-chloro-5-fluoro-6-[(1-methylindol-4-yl)amino]pyridine-3-carbonitrile;5-fluoro-6-N-(1-methylindol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate?
The canonical SMILES for 2-chloro-5-fluoro-6-[(1-methylindol-4-yl)amino]pyridine-3-carbonitrile;5-fluoro-6-N-(1-methylindol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate is Cn1ccc2c(Nc3nc(Cl)c(C#N)cc3F)cccc21.Cn1ccc2c(Nc3nc4n[nH]c(N)c4cc3F)cccc21.NN.O.
What is the InChIKey of 2-chloro-5-fluoro-6-[(1-methylindol-4-yl)amino]pyridine-3-carbonitrile;5-fluoro-6-N-(1-methylindol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate?
The InChIKey is GRDPBBVCGAKMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN4.C15H13FN6.H4N2.H2O/c1-21-6-5-10-12(3-2-4-13(10)21)19-15-11(17)7-9(8-18)14(16)20-15;1-22-6-5-8-11(3-2-4-12(8)22)18-15-10(16)7-9-13(17)20-21-14(9)19-15;1-2;/h2-7H,1H3,(H,19,20);2-7H,1H3,(H4,17,18,19,20,21);1-2H2;1H2.
What are the key properties of 2-chloro-5-fluoro-6-[(1-methylindol-4-yl)amino]pyridine-3-carbonitrile;5-fluoro-6-N-(1-methylindol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate?
2-chloro-5-fluoro-6-[(1-methylindol-4-yl)amino]pyridine-3-carbonitrile;5-fluoro-6-N-(1-methylindol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate has a molecular weight of 647.09 g/mol, XLogP of 4.89, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-6-[(1-methylindol-4-yl)amino]pyridine-3-carbonitrile;5-fluoro-6-N-(1-methylindol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate is sourced from PubChem (CID 167585061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).