5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine

C25H27ClN6O2S — CID 156804692

IUPAC5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)C1CCN(c2ccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c(OC)c2)CC1
InChIInChI=1S/C25H27ClN6O2S/c1-34-23-13-16(32-11-9-17(10-12-32)35(2,27)33)7-8-22(23)30-25-29-15-20(26)24(31-25)19-14-28-21-6-4-3-5-18(19)21/h3-8,13-15,17,27-28H,9-12H2,1-2H3,(H,29,30,31)
InChIKeyYYYWZVSNLDHXPQ-UHFFFAOYSA-N
MW511.05 g/mol
LogP5.68
Rot. Bonds6

About 5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine

5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 156804692) has the molecular formula C25H27ClN6O2S and a molecular weight of 511.05 g/mol. Its IUPAC name is 5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine
PubChem CID156804692
Molecular FormulaC25H27ClN6O2S
Molecular Weight511.05 g/mol
Exact Mass510.16
IUPAC Name5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)C1CCN(c2ccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c(OC)c2)CC1
InChIInChI=1S/C25H27ClN6O2S/c1-34-23-13-16(32-11-9-17(10-12-32)35(2,27)33)7-8-22(23)30-25-29-15-20(26)24(31-25)19-14-28-21-6-4-3-5-18(19)21/h3-8,13-15,17,27-28H,9-12H2,1-2H3,(H,29,30,31)
InChIKeyYYYWZVSNLDHXPQ-UHFFFAOYSA-N
XLogP5.68
TPSA106.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.05
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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)-2-methoxyphenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 156804771
5-chloro-N-[2-(cyclopropylmethoxy)-4-(cyclopropylsulfonimidoyl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 156804695
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
N-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine
CID 156576308
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
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-[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methylhexanamide
CID 161283177
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-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 156804802
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-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine (CID 156804692) is 5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine is [H]N=S(C)(=O)C1CCN(c2ccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c(OC)c2)CC1.
What is the InChIKey of 5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is YYYWZVSNLDHXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2S/c1-34-23-13-16(32-11-9-17(10-12-32)35(2,27)33)7-8-22(23)30-25-29-15-20(26)24(31-25)19-14-28-21-6-4-3-5-18(19)21/h3-8,13-15,17,27-28H,9-12H2,1-2H3,(H,29,30,31).
What are the key properties of 5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 511.05 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 156804692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).