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

C23H22ClFN6O2S — CID 156804685

IUPAC5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]pyrimidin-2-amine
SMILES[H]N=S1(=O)CCN(c2ccc(Nc3ncc(Cl)c(-c4c[nH]c5c(F)cccc45)n3)c(OC)c2)CC1
InChIInChI=1S/C23H22ClFN6O2S/c1-33-20-11-14(31-7-9-34(26,32)10-8-31)5-6-19(20)29-23-28-13-17(24)21(30-23)16-12-27-22-15(16)3-2-4-18(22)25/h2-6,11-13,26-27H,7-10H2,1H3,(H,28,29,30)
InChIKeyQKMAYKWSGNLVPG-UHFFFAOYSA-N
MW500.99 g/mol
LogP5.04
Rot. Bonds5

About 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

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 (PubChem CID 156804685) has the molecular formula C23H22ClFN6O2S and a molecular weight of 500.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]pyrimidin-2-amine
PubChem CID156804685
Molecular FormulaC23H22ClFN6O2S
Molecular Weight500.99 g/mol
Exact Mass500.12
IUPAC Name5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]pyrimidin-2-amine
SMILES[H]N=S1(=O)CCN(c2ccc(Nc3ncc(Cl)c(-c4c[nH]c5c(F)cccc45)n3)c(OC)c2)CC1
InChIInChI=1S/C23H22ClFN6O2S/c1-33-20-11-14(31-7-9-34(26,32)10-8-31)5-6-19(20)29-23-28-13-17(24)21(30-23)16-12-27-22-15(16)3-2-4-18(22)25/h2-6,11-13,26-27H,7-10H2,1H3,(H,28,29,30)
InChIKeyQKMAYKWSGNLVPG-UHFFFAOYSA-N
XLogP5.04
TPSA106.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.99
LogP ≤ 55.04
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)-2-methoxyphenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 156804771
5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 156804692
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
5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 156576295
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
(2S)-1-[7-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one
CID 59291047
5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine
CID 170241848
2-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propanamide
CID 91082116
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
3-[2-[2-[3-[[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide
CID 155163950
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide
CID 134308914

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]N=S1(=O)CCN(c2ccc(Nc3ncc(Cl)c(-c4c[nH]c5c(F)cccc45)n3)c(OC)c2)CC1.
What is the InChIKey of 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?
The InChIKey is QKMAYKWSGNLVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O2S/c1-33-20-11-14(31-7-9-34(26,32)10-8-31)5-6-19(20)29-23-28-13-17(24)21(30-23)16-12-27-22-15(16)3-2-4-18(22)25/h2-6,11-13,26-27H,7-10H2,1H3,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 500.99 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156804685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).