[4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate

C25H30N8O7 — CID 175226389

IUPAC[4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate
SMILESCOc1cc(N2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1ncc(OC)c(Nc2cc(OC(N)=O)ccc2OC)n1
InChIInChI=1S/C25H30N8O7/c1-31-7-9-32(10-8-31)18-13-21(38-3)17(12-19(18)33(35)36)29-25-27-14-22(39-4)23(30-25)28-16-11-15(40-24(26)34)5-6-20(16)37-2/h5-6,11-14H,7-10H2,1-4H3,(H2,26,34)(H2,27,28,29,30)
InChIKeyGMVYTHLQAVNSLE-UHFFFAOYSA-N
MW554.56 g/mol
LogP3.11
Rot. Bonds10

About [4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate

[4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate (PubChem CID 175226389) has the molecular formula C25H30N8O7 and a molecular weight of 554.56 g/mol. Its IUPAC name is [4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate.

Molecular Properties

Compound Name[4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate
PubChem CID175226389
Molecular FormulaC25H30N8O7
Molecular Weight554.56 g/mol
Exact Mass554.22
IUPAC Name[4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate
SMILESCOc1cc(N2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1ncc(OC)c(Nc2cc(OC(N)=O)ccc2OC)n1
InChIInChI=1S/C25H30N8O7/c1-31-7-9-32(10-8-31)18-13-21(38-3)17(12-19(18)33(35)36)29-25-27-14-22(39-4)23(30-25)28-16-11-15(40-24(26)34)5-6-20(16)37-2/h5-6,11-14H,7-10H2,1-4H3,(H2,26,34)(H2,27,28,29,30)
InChIKeyGMVYTHLQAVNSLE-UHFFFAOYSA-N
XLogP3.11
TPSA179.47 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.56
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate with MolForge

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Related Compounds

[3-[[2-[4-(azepin-1-yl)-2-methoxy-5-nitroanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate
CID 175225764
4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine
CID 164820900
tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate
CID 163289080
methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162667856
4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine
CID 126667085
N-[6-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278262
1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde
CID 121269200
[3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate
CID 175226350
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine
CID 126667184
tert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 176856559
tert-butyl 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 176856640
tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate
CID 163289053

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate?
The IUPAC name of [4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate (CID 175226389) is [4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate.
What is the SMILES notation for [4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate?
The canonical SMILES for [4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate is COc1cc(N2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1ncc(OC)c(Nc2cc(OC(N)=O)ccc2OC)n1.
What is the InChIKey of [4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate?
The InChIKey is GMVYTHLQAVNSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O7/c1-31-7-9-32(10-8-31)18-13-21(38-3)17(12-19(18)33(35)36)29-25-27-14-22(39-4)23(30-25)28-16-11-15(40-24(26)34)5-6-20(16)37-2/h5-6,11-14H,7-10H2,1-4H3,(H2,26,34)(H2,27,28,29,30).
What are the key properties of [4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate?
[4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate has a molecular weight of 554.56 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate is sourced from PubChem (CID 175226389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).