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

C34H35ClN8 — CID 167665453

IUPAC2-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
SMILESCc1c(Nc2cccc3c2CCC3)nc(Cl)c(C#N)c1C.Cc1c(Nc2cccc3c2CCC3)nc2n[nH]c(N)c2c1C
InChIInChI=1S/C17H16ClN3.C17H19N5/c1-10-11(2)17(21-16(18)14(10)9-19)20-15-8-4-6-12-5-3-7-13(12)15;1-9-10(2)16(20-17-14(9)15(18)21-22-17)19-13-8-4-6-11-5-3-7-12(11)13/h4,6,8H,3,5,7H2,1-2H3,(H,20,21);4,6,8H,3,5,7H2,1-2H3,(H4,18,19,20,21,22)
InChIKeySOLHTRLNZZCPSJ-UHFFFAOYSA-N
MW591.16 g/mol
LogP7.85
Rot. Bonds4

About 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

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 (PubChem CID 167665453) has the molecular formula C34H35ClN8 and a molecular weight of 591.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID167665453
Molecular FormulaC34H35ClN8
Molecular Weight591.16 g/mol
Exact Mass590.27
IUPAC Name2-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
SMILESCc1c(Nc2cccc3c2CCC3)nc(Cl)c(C#N)c1C.Cc1c(Nc2cccc3c2CCC3)nc2n[nH]c(N)c2c1C
InChIInChI=1S/C17H16ClN3.C17H19N5/c1-10-11(2)17(21-16(18)14(10)9-19)20-15-8-4-6-12-5-3-7-13(12)15;1-9-10(2)16(20-17-14(9)15(18)21-22-17)19-13-8-4-6-11-5-3-7-12(11)13/h4,6,8H,3,5,7H2,1-2H3,(H,20,21);4,6,8H,3,5,7H2,1-2H3,(H4,18,19,20,21,22)
InChIKeySOLHTRLNZZCPSJ-UHFFFAOYSA-N
XLogP7.85
TPSA128.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.16
LogP ≤ 57.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Nc2cccc3c2CCC3)nc(Cl)c(C#N)c1C.Cc1c(Nc2cccc3c2CCC3)nc2n[nH]c(N)c2c1C.
What is the InChIKey of 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?
The InChIKey is SOLHTRLNZZCPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3.C17H19N5/c1-10-11(2)17(21-16(18)14(10)9-19)20-15-8-4-6-12-5-3-7-13(12)15;1-9-10(2)16(20-17-14(9)15(18)21-22-17)19-13-8-4-6-11-5-3-7-12(11)13/h4,6,8H,3,5,7H2,1-2H3,(H,20,21);4,6,8H,3,5,7H2,1-2H3,(H4,18,19,20,21,22).
What are the key properties of 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?
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 has a molecular weight of 591.16 g/mol, XLogP of 7.85, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167665453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).