5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine

C22H21FN6OS — CID 156576295

IUPAC5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILES[H]N=S1(=O)CCN(c2ccc(Nc3ncc(F)c(-c4c[nH]c5ccccc45)n3)cc2)CC1
InChIInChI=1S/C22H21FN6OS/c23-19-14-26-22(28-21(19)18-13-25-20-4-2-1-3-17(18)20)27-15-5-7-16(8-6-15)29-9-11-31(24,30)12-10-29/h1-8,13-14,24-25H,9-12H2,(H,26,27,28)
InChIKeyFTJSGLLJRDLVJD-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.37
Rot. Bonds4

About 5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine

5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 156576295) has the molecular formula C22H21FN6OS and a molecular weight of 436.52 g/mol. Its IUPAC name is 5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
PubChem CID156576295
Molecular FormulaC22H21FN6OS
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC Name5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILES[H]N=S1(=O)CCN(c2ccc(Nc3ncc(F)c(-c4c[nH]c5ccccc45)n3)cc2)CC1
InChIInChI=1S/C22H21FN6OS/c23-19-14-26-22(28-21(19)18-13-25-20-4-2-1-3-17(18)20)27-15-5-7-16(8-6-15)29-9-11-31(24,30)12-10-29/h1-8,13-14,24-25H,9-12H2,(H,26,27,28)
InChIKeyFTJSGLLJRDLVJD-UHFFFAOYSA-N
XLogP4.37
TPSA97.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 156804771
5-fluoro-4-(5-fluoro-1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 24889684
1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine
CID 156804730
N-[5-[[5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]propanamide
CID 162512639
5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]pyrimidin-2-amine
CID 156804685
5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine
CID 156576120
N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 156804802
5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 156804692
5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117077966
5-fluoro-4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117078807
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
1-[1-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]ethanone
CID 69074430

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine (CID 156576295) is 5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine is [H]N=S1(=O)CCN(c2ccc(Nc3ncc(F)c(-c4c[nH]c5ccccc45)n3)cc2)CC1.
What is the InChIKey of 5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine?
The InChIKey is FTJSGLLJRDLVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6OS/c23-19-14-26-22(28-21(19)18-13-25-20-4-2-1-3-17(18)20)27-15-5-7-16(8-6-15)29-9-11-31(24,30)12-10-29/h1-8,13-14,24-25H,9-12H2,(H,26,27,28).
What are the key properties of 5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine?
5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine has a molecular weight of 436.52 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 156576295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).