7-amino-9-(2-methoxypyrimidin-5-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile

C14H13N5OS2 — CID 56879491

IUPAC7-amino-9-(2-methoxypyrimidin-5-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile
SMILESCOc1ncc(-c2c(C#N)c(N)nc3c2SCCSC3)cn1
InChIInChI=1S/C14H13N5OS2/c1-20-14-17-5-8(6-18-14)11-9(4-15)13(16)19-10-7-21-2-3-22-12(10)11/h5-6H,2-3,7H2,1H3,(H2,16,19)
InChIKeyZPHHKQXLONMZOS-UHFFFAOYSA-N
MW331.43 g/mol
LogP2.34
Rot. Bonds2

About 7-amino-9-(2-methoxypyrimidin-5-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile

7-amino-9-(2-methoxypyrimidin-5-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile (PubChem CID 56879491) has the molecular formula C14H13N5OS2 and a molecular weight of 331.43 g/mol. Its IUPAC name is 7-amino-9-(2-methoxypyrimidin-5-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile.

Molecular Properties

Compound Name7-amino-9-(2-methoxypyrimidin-5-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile
PubChem CID56879491
Molecular FormulaC14H13N5OS2
Molecular Weight331.43 g/mol
Exact Mass331.06
IUPAC Name7-amino-9-(2-methoxypyrimidin-5-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile
SMILESCOc1ncc(-c2c(C#N)c(N)nc3c2SCCSC3)cn1
InChIInChI=1S/C14H13N5OS2/c1-20-14-17-5-8(6-18-14)11-9(4-15)13(16)19-10-7-21-2-3-22-12(10)11/h5-6H,2-3,7H2,1H3,(H2,16,19)
InChIKeyZPHHKQXLONMZOS-UHFFFAOYSA-N
XLogP2.34
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 56743869
2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid
CID 172670289
7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile
CID 169415481
2-amino-4-[2-(propan-2-ylamino)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 56756694
3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid
CID 56866692
(7S)-2-amino-4-[2-(4-methoxyphenyl)pyrimidin-5-yl]-7-methyl-5,7-dihydrofuro[3,4-b]pyridine-3-carbonitrile
CID 95558041
2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 662688
4-amino-2-methoxy-6-phenylpyrimidine-5-carbonitrile
CID 12862277
2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4635461
2-amino-5-chloro-4-methoxypyridine-3-carbonitrile
CID 124519381
2-amino-4-(2-ethylpyrimidin-5-yl)-6-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 56916344
2-amino-4-(4-ethoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4636159

Frequently Asked Questions

What is the IUPAC name of 7-amino-9-(2-methoxypyrimidin-5-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile?
The IUPAC name of 7-amino-9-(2-methoxypyrimidin-5-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile (CID 56879491) is 7-amino-9-(2-methoxypyrimidin-5-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile.
What is the SMILES notation for 7-amino-9-(2-methoxypyrimidin-5-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile?
The canonical SMILES for 7-amino-9-(2-methoxypyrimidin-5-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile is COc1ncc(-c2c(C#N)c(N)nc3c2SCCSC3)cn1.
What is the InChIKey of 7-amino-9-(2-methoxypyrimidin-5-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile?
The InChIKey is ZPHHKQXLONMZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS2/c1-20-14-17-5-8(6-18-14)11-9(4-15)13(16)19-10-7-21-2-3-22-12(10)11/h5-6H,2-3,7H2,1H3,(H2,16,19).
What are the key properties of 7-amino-9-(2-methoxypyrimidin-5-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile?
7-amino-9-(2-methoxypyrimidin-5-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile has a molecular weight of 331.43 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-9-(2-methoxypyrimidin-5-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile is sourced from PubChem (CID 56879491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).