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

C23H23FN6O2S — CID 156804771

IUPAC5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILES[H]N=S1(=O)CCN(c2ccc(Nc3ncc(F)c(-c4c[nH]c5ccccc45)n3)c(OC)c2)CC1
InChIInChI=1S/C23H23FN6O2S/c1-32-21-12-15(30-8-10-33(25,31)11-9-30)6-7-20(21)28-23-27-14-18(24)22(29-23)17-13-26-19-5-3-2-4-16(17)19/h2-7,12-14,25-26H,8-11H2,1H3,(H,27,28,29)
InChIKeyYDYFUKNSTBVACY-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.38
Rot. Bonds5

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

5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 156804771) has the molecular formula C23H23FN6O2S and a molecular weight of 466.54 g/mol. Its IUPAC name is 5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
PubChem CID156804771
Molecular FormulaC23H23FN6O2S
Molecular Weight466.54 g/mol
Exact Mass466.16
IUPAC Name5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILES[H]N=S1(=O)CCN(c2ccc(Nc3ncc(F)c(-c4c[nH]c5ccccc45)n3)c(OC)c2)CC1
InChIInChI=1S/C23H23FN6O2S/c1-32-21-12-15(30-8-10-33(25,31)11-9-30)6-7-20(21)28-23-27-14-18(24)22(29-23)17-13-26-19-5-3-2-4-16(17)19/h2-7,12-14,25-26H,8-11H2,1H3,(H,27,28,29)
InChIKeyYDYFUKNSTBVACY-UHFFFAOYSA-N
XLogP4.38
TPSA106.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 156576295
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-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 156804692
N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 156804802
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-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 56599292
N-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine
CID 156576308
N-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine
CID 58071452
3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
CID 73292722
4-imidazo[1,2-a]pyridin-3-yl-5-methoxy-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 68593439
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzene-1,3-diamine
CID 86677231

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]-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)-2-methoxyphenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine (CID 156804771) is 5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]-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)-2-methoxyphenyl]-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)-2-methoxyphenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine is [H]N=S1(=O)CCN(c2ccc(Nc3ncc(F)c(-c4c[nH]c5ccccc45)n3)c(OC)c2)CC1.
What is the InChIKey of 5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine?
The InChIKey is YDYFUKNSTBVACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2S/c1-32-21-12-15(30-8-10-33(25,31)11-9-30)6-7-20(21)28-23-27-14-18(24)22(29-23)17-13-26-19-5-3-2-4-16(17)19/h2-7,12-14,25-26H,8-11H2,1H3,(H,27,28,29).
What are the key properties of 5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine?
5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine has a molecular weight of 466.54 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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)-2-methoxyphenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 156804771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).