[1-[3-[[2-[2-(methoxymethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-methylpropan-2-yl] carbamate

C28H36N8O6 — CID 142742522

IUPAC[1-[3-[[2-[2-(methoxymethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-methylpropan-2-yl] carbamate
SMILESCOCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc([N+](=O)[O-])c(Nc2cccc(CC(C)(C)OC(N)=O)c2)n1
InChIInChI=1S/C28H36N8O6/c1-28(2,42-26(29)37)16-19-6-5-7-20(14-19)31-25-23(36(38)39)17-30-27(33-25)32-22-9-8-21(15-24(22)41-18-40-4)35-12-10-34(3)11-13-35/h5-9,14-15,17H,10-13,16,18H2,1-4H3,(H2,29,37)(H2,30,31,32,33)
InChIKeyRYAQCQMSQACCPA-UHFFFAOYSA-N
MW580.65 g/mol
LogP4.02
Rot. Bonds12

About [1-[3-[[2-[2-(methoxymethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-methylpropan-2-yl] carbamate

[1-[3-[[2-[2-(methoxymethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 142742522) has the molecular formula C28H36N8O6 and a molecular weight of 580.65 g/mol. Its IUPAC name is [1-[3-[[2-[2-(methoxymethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[3-[[2-[2-(methoxymethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-methylpropan-2-yl] carbamate
PubChem CID142742522
Molecular FormulaC28H36N8O6
Molecular Weight580.65 g/mol
Exact Mass580.28
IUPAC Name[1-[3-[[2-[2-(methoxymethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-methylpropan-2-yl] carbamate
SMILESCOCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc([N+](=O)[O-])c(Nc2cccc(CC(C)(C)OC(N)=O)c2)n1
InChIInChI=1S/C28H36N8O6/c1-28(2,42-26(29)37)16-19-6-5-7-20(14-19)31-25-23(36(38)39)17-30-27(33-25)32-22-9-8-21(15-24(22)41-18-40-4)35-12-10-34(3)11-13-35/h5-9,14-15,17H,10-13,16,18H2,1-4H3,(H2,29,37)(H2,30,31,32,33)
InChIKeyRYAQCQMSQACCPA-UHFFFAOYSA-N
XLogP4.02
TPSA170.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162667856
[4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate
CID 175226389
[(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate
CID 145356547
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane
CID 144692984
N-[3-[[2-[2-methoxy-4-(4-pentylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 172846448
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
1-[4-[4-[[5-chloro-4-(2-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 86729634
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239
tert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate
CID 145331321
tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate
CID 163291234
3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine
CID 67995022

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[2-[2-(methoxymethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[3-[[2-[2-(methoxymethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-methylpropan-2-yl] carbamate (CID 142742522) is [1-[3-[[2-[2-(methoxymethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[3-[[2-[2-(methoxymethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[3-[[2-[2-(methoxymethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-methylpropan-2-yl] carbamate is COCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc([N+](=O)[O-])c(Nc2cccc(CC(C)(C)OC(N)=O)c2)n1.
What is the InChIKey of [1-[3-[[2-[2-(methoxymethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is RYAQCQMSQACCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O6/c1-28(2,42-26(29)37)16-19-6-5-7-20(14-19)31-25-23(36(38)39)17-30-27(33-25)32-22-9-8-21(15-24(22)41-18-40-4)35-12-10-34(3)11-13-35/h5-9,14-15,17H,10-13,16,18H2,1-4H3,(H2,29,37)(H2,30,31,32,33).
What are the key properties of [1-[3-[[2-[2-(methoxymethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-methylpropan-2-yl] carbamate?
[1-[3-[[2-[2-(methoxymethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 580.65 g/mol, XLogP of 4.02, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[2-[2-(methoxymethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 142742522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).