6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide

C21H24F3N7O2S — CID 144771340

IUPAC6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide
SMILESCN(C=O)CCC(F)(F)F.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(=O)[nH]c1N
InChIInChI=1S/C16H16N6OS.C5H8F3NO/c17-6-8-5-10(15(23)22-13(8)18)21-14-12-9-3-1-2-4-11(9)24-16(12)20-7-19-14;1-9(4-10)3-2-5(6,7)8/h5-7,17H,1-4H2,(H3,18,22,23)(H,19,20,21);4H,2-3H2,1H3/b17-6+;
InChIKeyFNIBXQUKHYSBEH-ZDEOBDHWSA-N
MW495.53 g/mol
LogP3.61
Rot. Bonds6

About 6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide

6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide (PubChem CID 144771340) has the molecular formula C21H24F3N7O2S and a molecular weight of 495.53 g/mol. Its IUPAC name is 6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide.

Molecular Properties

Compound Name6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide
PubChem CID144771340
Molecular FormulaC21H24F3N7O2S
Molecular Weight495.53 g/mol
Exact Mass495.17
IUPAC Name6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide
SMILESCN(C=O)CCC(F)(F)F.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(=O)[nH]c1N
InChIInChI=1S/C16H16N6OS.C5H8F3NO/c17-6-8-5-10(15(23)22-13(8)18)21-14-12-9-3-1-2-4-11(9)24-16(12)20-7-19-14;1-9(4-10)3-2-5(6,7)8/h5-7,17H,1-4H2,(H3,18,22,23)(H,19,20,21);4H,2-3H2,1H3/b17-6+;
InChIKeyFNIBXQUKHYSBEH-ZDEOBDHWSA-N
XLogP3.61
TPSA140.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propylformamide
CID 144847533
N-(2-hydroxyethyl)-N-methylformamide;2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847660
2-methanimidoyl-5-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144675936
2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N,N-dimethylformamide
CID 144847779
2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide
CID 144847771
2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-methylsulfinylformamide
CID 144847597
2-methanimidoyl-5-propoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847528
methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate
CID 144847682
3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
CID 144771347
2,6-dimethylmorpholine-4-carbaldehyde;2-fluoro-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847477
2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde
CID 144847803
ethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
CID 144771427

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide?
The IUPAC name of 6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide (CID 144771340) is 6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide.
What is the SMILES notation for 6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide?
The canonical SMILES for 6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide is CN(C=O)CCC(F)(F)F.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(=O)[nH]c1N.
What is the InChIKey of 6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide?
The InChIKey is FNIBXQUKHYSBEH-ZDEOBDHWSA-N. The full InChI is InChI=1S/C16H16N6OS.C5H8F3NO/c17-6-8-5-10(15(23)22-13(8)18)21-14-12-9-3-1-2-4-11(9)24-16(12)20-7-19-14;1-9(4-10)3-2-5(6,7)8/h5-7,17H,1-4H2,(H3,18,22,23)(H,19,20,21);4H,2-3H2,1H3/b17-6+;.
What are the key properties of 6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide?
6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide has a molecular weight of 495.53 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide is sourced from PubChem (CID 144771340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).