3-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(3-morpholin-4-ylpropoxy)benzene-1,3-diamine

C27H31ClN6O3 — CID 118912937

IUPAC3-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(3-morpholin-4-ylpropoxy)benzene-1,3-diamine
SMILESCOc1cc(OCCCN2CCOCC2)c(N)cc1Nc1ncc(Cl)c(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C27H31ClN6O3/c1-33-17-19(18-6-3-4-7-23(18)33)26-20(28)16-30-27(32-26)31-22-14-21(29)24(15-25(22)35-2)37-11-5-8-34-9-12-36-13-10-34/h3-4,6-7,14-17H,5,8-13,29H2,1-2H3,(H,30,31,32)
InChIKeyIOAWGGRSWPAUAI-UHFFFAOYSA-N
MW523.04 g/mol
LogP4.72
Rot. Bonds9

About 3-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(3-morpholin-4-ylpropoxy)benzene-1,3-diamine

3-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(3-morpholin-4-ylpropoxy)benzene-1,3-diamine (PubChem CID 118912937) has the molecular formula C27H31ClN6O3 and a molecular weight of 523.04 g/mol. Its IUPAC name is 3-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(3-morpholin-4-ylpropoxy)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(3-morpholin-4-ylpropoxy)benzene-1,3-diamine
PubChem CID118912937
Molecular FormulaC27H31ClN6O3
Molecular Weight523.04 g/mol
Exact Mass522.21
IUPAC Name3-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(3-morpholin-4-ylpropoxy)benzene-1,3-diamine
SMILESCOc1cc(OCCCN2CCOCC2)c(N)cc1Nc1ncc(Cl)c(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C27H31ClN6O3/c1-33-17-19(18-6-3-4-7-23(18)33)26-20(28)16-30-27(32-26)31-22-14-21(29)24(15-25(22)35-2)37-11-5-8-34-9-12-36-13-10-34/h3-4,6-7,14-17H,5,8-13,29H2,1-2H3,(H,30,31,32)
InChIKeyIOAWGGRSWPAUAI-UHFFFAOYSA-N
XLogP4.72
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.04
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide
CID 118913043
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine
CID 118913189
3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane
CID 175360802
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 118912901
5-methoxy-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 129143628
3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine
CID 174839968
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
2-N-[5-amino-2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrimidine-2,4-diamine
CID 130197260
N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 140887186
5-chloro-N-[4-[3-(dimethylamino)-3-methylbut-1-ynyl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 118618162
N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene
CID 145022864

Frequently Asked Questions

What is the IUPAC name of 3-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(3-morpholin-4-ylpropoxy)benzene-1,3-diamine?
The IUPAC name of 3-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(3-morpholin-4-ylpropoxy)benzene-1,3-diamine (CID 118912937) is 3-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(3-morpholin-4-ylpropoxy)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(3-morpholin-4-ylpropoxy)benzene-1,3-diamine?
The canonical SMILES for 3-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(3-morpholin-4-ylpropoxy)benzene-1,3-diamine is COc1cc(OCCCN2CCOCC2)c(N)cc1Nc1ncc(Cl)c(-c2cn(C)c3ccccc23)n1.
What is the InChIKey of 3-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(3-morpholin-4-ylpropoxy)benzene-1,3-diamine?
The InChIKey is IOAWGGRSWPAUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O3/c1-33-17-19(18-6-3-4-7-23(18)33)26-20(28)16-30-27(32-26)31-22-14-21(29)24(15-25(22)35-2)37-11-5-8-34-9-12-36-13-10-34/h3-4,6-7,14-17H,5,8-13,29H2,1-2H3,(H,30,31,32).
What are the key properties of 3-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(3-morpholin-4-ylpropoxy)benzene-1,3-diamine?
3-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(3-morpholin-4-ylpropoxy)benzene-1,3-diamine has a molecular weight of 523.04 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(3-morpholin-4-ylpropoxy)benzene-1,3-diamine is sourced from PubChem (CID 118912937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).