N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C16H16N4O2S — CID 164966304

IUPACN-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NC3CS(=O)(=O)Cc4ccccc43)ncnc2[nH]1
InChIInChI=1S/C16H16N4O2S/c1-10-6-13-15(19-10)17-9-18-16(13)20-14-8-23(21,22)7-11-4-2-3-5-12(11)14/h2-6,9,14H,7-8H2,1H3,(H2,17,18,19,20)
InChIKeyCNFPWRYCUDEZEF-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.35
Rot. Bonds2

About N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 164966304) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID164966304
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC NameN-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NC3CS(=O)(=O)Cc4ccccc43)ncnc2[nH]1
InChIInChI=1S/C16H16N4O2S/c1-10-6-13-15(19-10)17-9-18-16(13)20-14-8-23(21,22)7-11-4-2-3-5-12(11)14/h2-6,9,14H,7-8H2,1H3,(H2,17,18,19,20)
InChIKeyCNFPWRYCUDEZEF-UHFFFAOYSA-N
XLogP2.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 165069432
6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174168244
6-methyl-N-[(1S,2R)-2-(oxan-4-yloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174168228
(1S,2S)-2-N-methyl-1-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-N-(oxan-4-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine
CID 174168257
N-(1-benzylpiperidin-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-methyl-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine
CID 165029602
6-methyl-2-morpholin-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 91961256
N-(2,6-difluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430319
3-cyclopropyl-N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-1-methylpyrazole-5-carboxamide
CID 136565594
N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-4-ethylbenzenesulfonamide
CID 154842874
N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 133387002
6-methyl-N-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430201
N-[3-[3-(methoxymethyl)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174168516

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 164966304) is N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cc2c(NC3CS(=O)(=O)Cc4ccccc43)ncnc2[nH]1.
What is the InChIKey of N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CNFPWRYCUDEZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-10-6-13-15(19-10)17-9-18-16(13)20-14-8-23(21,22)7-11-4-2-3-5-12(11)14/h2-6,9,14H,7-8H2,1H3,(H2,17,18,19,20).
What are the key properties of N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 328.40 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164966304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).