6-[(4-chloro-1H-indol-6-yl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carbonitrile

C22H16ClN5O2 — CID 164538841

IUPAC6-[(4-chloro-1H-indol-6-yl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carbonitrile
SMILESN#Cc1cc(Nc2ccc3c(c2)OCCO3)cc(Nc2cc(Cl)c3cc[nH]c3c2)n1
InChIInChI=1S/C22H16ClN5O2/c23-18-8-15(9-19-17(18)3-4-25-19)27-22-11-14(7-16(12-24)28-22)26-13-1-2-20-21(10-13)30-6-5-29-20/h1-4,7-11,25H,5-6H2,(H2,26,27,28)
InChIKeyRMWCQYAHSVLYAB-UHFFFAOYSA-N
MW417.86 g/mol
LogP5.35
Rot. Bonds4

About 6-[(4-chloro-1H-indol-6-yl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carbonitrile

6-[(4-chloro-1H-indol-6-yl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carbonitrile (PubChem CID 164538841) has the molecular formula C22H16ClN5O2 and a molecular weight of 417.86 g/mol. Its IUPAC name is 6-[(4-chloro-1H-indol-6-yl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(4-chloro-1H-indol-6-yl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carbonitrile
PubChem CID164538841
Molecular FormulaC22H16ClN5O2
Molecular Weight417.86 g/mol
Exact Mass417.10
IUPAC Name6-[(4-chloro-1H-indol-6-yl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carbonitrile
SMILESN#Cc1cc(Nc2ccc3c(c2)OCCO3)cc(Nc2cc(Cl)c3cc[nH]c3c2)n1
InChIInChI=1S/C22H16ClN5O2/c23-18-8-15(9-19-17(18)3-4-25-19)27-22-11-14(7-16(12-24)28-22)26-13-1-2-20-21(10-13)30-6-5-29-20/h1-4,7-11,25H,5-6H2,(H2,26,27,28)
InChIKeyRMWCQYAHSVLYAB-UHFFFAOYSA-N
XLogP5.35
TPSA94.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.86
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(4-chloro-1H-indol-6-yl)amino]-4-[(1,3-dimethylindazol-5-yl)amino]pyridine-2-carbonitrile
CID 164538913
6-[(4-chloro-1H-indol-6-yl)amino]-4-[3-chloro-5-(trifluoromethoxy)anilino]pyridine-2-carbonitrile
CID 164538848
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile
CID 164538897
6-[(4-chloro-1H-indol-6-yl)amino]-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carbonitrile
CID 164538891
2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
CID 83077583
4-chloro-N-[5-chloro-6-(1,1-difluoroethyl)-2-pyridinyl]-1H-indol-6-amine
CID 155746684
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine
CID 60727080
6-chloro-2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine
CID 80945775
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-indol-5-yloxy)pyrimidin-4-amine
CID 86292573
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932034
6-(1H-indol-6-ylamino)-4-[2-(2-methyl-1,3-thiazol-5-yl)ethoxy]pyridine-2-carbonitrile
CID 171850799
3,5-dichloro-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methylpyridine-2,6-diamine
CID 102754992

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-1H-indol-6-yl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carbonitrile?
The IUPAC name of 6-[(4-chloro-1H-indol-6-yl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carbonitrile (CID 164538841) is 6-[(4-chloro-1H-indol-6-yl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(4-chloro-1H-indol-6-yl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carbonitrile?
The canonical SMILES for 6-[(4-chloro-1H-indol-6-yl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carbonitrile is N#Cc1cc(Nc2ccc3c(c2)OCCO3)cc(Nc2cc(Cl)c3cc[nH]c3c2)n1.
What is the InChIKey of 6-[(4-chloro-1H-indol-6-yl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carbonitrile?
The InChIKey is RMWCQYAHSVLYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O2/c23-18-8-15(9-19-17(18)3-4-25-19)27-22-11-14(7-16(12-24)28-22)26-13-1-2-20-21(10-13)30-6-5-29-20/h1-4,7-11,25H,5-6H2,(H2,26,27,28).
What are the key properties of 6-[(4-chloro-1H-indol-6-yl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carbonitrile?
6-[(4-chloro-1H-indol-6-yl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carbonitrile has a molecular weight of 417.86 g/mol, XLogP of 5.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-1H-indol-6-yl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carbonitrile is sourced from PubChem (CID 164538841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).