6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C22H18N6OS — CID 657972

IUPAC6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2[nH]nc3c2C(c2ccccc2)C(C#N)=C(N)O3)n1
InChIInChI=1S/C22H18N6OS/c1-12-8-13(2)26-22(15(12)9-23)30-11-17-19-18(14-6-4-3-5-7-14)16(10-24)20(25)29-21(19)28-27-17/h3-8,18H,11,25H2,1-2H3,(H,27,28)
InChIKeyKHACSUUZCFHEAX-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.80
Rot. Bonds4

About 6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 657972) has the molecular formula C22H18N6OS and a molecular weight of 414.49 g/mol. Its IUPAC name is 6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID657972
Molecular FormulaC22H18N6OS
Molecular Weight414.49 g/mol
Exact Mass414.13
IUPAC Name6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2[nH]nc3c2C(c2ccccc2)C(C#N)=C(N)O3)n1
InChIInChI=1S/C22H18N6OS/c1-12-8-13(2)26-22(15(12)9-23)30-11-17-19-18(14-6-4-3-5-7-14)16(10-24)20(25)29-21(19)28-27-17/h3-8,18H,11,25H2,1-2H3,(H,27,28)
InChIKeyKHACSUUZCFHEAX-UHFFFAOYSA-N
XLogP3.80
TPSA124.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1215652
(4R)-6-amino-4-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1003343
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
(4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1086257
6-amino-3-(methoxymethyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 5144202
(4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1301995
(4S)-6-amino-3-[(4-methylphenyl)sulfanylmethyl]-4-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1417980
6-amino-4-[4-[6-amino-5-cyano-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl]-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3402751
6-amino-3-ethyl-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156166
methyl 4-[(4R)-6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate
CID 1419419
ethyl 6-amino-5-cyano-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-3-carboxylate
CID 110875310
6-amino-3-(benzotriazol-1-ylmethyl)-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 23247463

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 657972) is 6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1cc(C)c(C#N)c(SCc2[nH]nc3c2C(c2ccccc2)C(C#N)=C(N)O3)n1.
What is the InChIKey of 6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is KHACSUUZCFHEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS/c1-12-8-13(2)26-22(15(12)9-23)30-11-17-19-18(14-6-4-3-5-7-14)16(10-24)20(25)29-21(19)28-27-17/h3-8,18H,11,25H2,1-2H3,(H,27,28).
What are the key properties of 6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 414.49 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 657972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).