methyl 2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrosoanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

C27H29N7O4 — CID 155324399

IUPACmethyl 2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrosoanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2cc(N=O)c(N3CCN(C)CC3)cc2OC)nc1-c1cn(C)c2ccccc12
InChIInChI=1S/C27H29N7O4/c1-32-9-11-34(12-10-32)23-14-24(37-3)21(13-20(23)31-36)29-27-28-15-18(26(35)38-4)25(30-27)19-16-33(2)22-8-6-5-7-17(19)22/h5-8,13-16H,9-12H2,1-4H3,(H,28,29,30)
InChIKeyHCOZASYXBWTZPZ-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.32
Rot. Bonds7

About methyl 2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrosoanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

methyl 2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrosoanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 155324399) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is methyl 2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrosoanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrosoanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
PubChem CID155324399
Molecular FormulaC27H29N7O4
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC Namemethyl 2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrosoanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2cc(N=O)c(N3CCN(C)CC3)cc2OC)nc1-c1cn(C)c2ccccc12
InChIInChI=1S/C27H29N7O4/c1-32-9-11-34(12-10-32)23-14-24(37-3)21(13-20(23)31-36)29-27-28-15-18(26(35)38-4)25(30-27)19-16-33(2)22-8-6-5-7-17(19)22/h5-8,13-16H,9-12H2,1-4H3,(H,28,29,30)
InChIKeyHCOZASYXBWTZPZ-UHFFFAOYSA-N
XLogP4.32
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

(2Z)-N-[4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]penta-2,4-dienamide
CID 167434893
methyl 2-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 155176428
methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 118618214
propan-2-yl 2-[5-amino-2-methoxy-4-[5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 167626979
methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 118607766
methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate
CID 118618290
methyl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 118607795
propan-2-yl 2-[2-methoxy-4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 155324165
propan-2-yl 2-[4-[1-azabicyclo[2.2.2]octan-3-yl(methyl)amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 155324257
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
CID 153343455
[2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate
CID 168741185
5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 154934163

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrosoanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrosoanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (CID 155324399) is methyl 2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrosoanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrosoanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrosoanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is COC(=O)c1cnc(Nc2cc(N=O)c(N3CCN(C)CC3)cc2OC)nc1-c1cn(C)c2ccccc12.
What is the InChIKey of methyl 2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrosoanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The InChIKey is HCOZASYXBWTZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-32-9-11-34(12-10-32)23-14-24(37-3)21(13-20(23)31-36)29-27-28-15-18(26(35)38-4)25(30-27)19-16-33(2)22-8-6-5-7-17(19)22/h5-8,13-16H,9-12H2,1-4H3,(H,28,29,30).
What are the key properties of methyl 2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrosoanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
methyl 2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrosoanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 515.57 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrosoanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 155324399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).