tert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate

C33H44BrN8O5P — CID 176856559

IUPACtert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)c([N+](=O)[O-])cc1Nc1ncc(Br)c(Nc2ccccc2P(C)C)n1
InChIInChI=1S/C33H44BrN8O5P/c1-33(2,3)47-32(43)41-17-15-39(16-18-41)22-11-13-40(14-12-22)26-20-28(46-4)25(19-27(26)42(44)45)37-31-35-21-23(34)30(38-31)36-24-9-7-8-10-29(24)48(5)6/h7-10,19-22H,11-18H2,1-6H3,(H2,35,36,37,38)
InChIKeyHGRHAHCPMVHHTN-UHFFFAOYSA-N
MW743.64 g/mol
LogP6.53
Rot. Bonds9

About tert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 176856559) has the molecular formula C33H44BrN8O5P and a molecular weight of 743.64 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate
PubChem CID176856559
Molecular FormulaC33H44BrN8O5P
Molecular Weight743.64 g/mol
Exact Mass742.24
IUPAC Nametert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)c([N+](=O)[O-])cc1Nc1ncc(Br)c(Nc2ccccc2P(C)C)n1
InChIInChI=1S/C33H44BrN8O5P/c1-33(2,3)47-32(43)41-17-15-39(16-18-41)22-11-13-40(14-12-22)26-20-28(46-4)25(19-27(26)42(44)45)37-31-35-21-23(34)30(38-31)36-24-9-7-8-10-29(24)48(5)6/h7-10,19-22H,11-18H2,1-6H3,(H2,35,36,37,38)
InChIKeyHGRHAHCPMVHHTN-UHFFFAOYSA-N
XLogP6.53
TPSA138.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.64
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine
CID 90066079
methyl 4-(2-dimethylphosphorylanilino)-2-[5-ethyl-2-methoxy-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidin-1-yl]anilino]pyrimidine-5-carboxylate
CID 172541403
tert-butyl 4-[1-[2-acetyl-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 167273696
tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 176856611
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 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453
1-[5-[[5-bromo-4-[(4-dimethylphosphanylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]ethanone
CID 155239938
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
CID 158127464
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
5-bromo-4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-2,4-diamine
CID 166930775

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate is COc1cc(N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)c([N+](=O)[O-])cc1Nc1ncc(Br)c(Nc2ccccc2P(C)C)n1.
What is the InChIKey of tert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is HGRHAHCPMVHHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44BrN8O5P/c1-33(2,3)47-32(43)41-17-15-39(16-18-41)22-11-13-40(14-12-22)26-20-28(46-4)25(19-27(26)42(44)45)37-31-35-21-23(34)30(38-31)36-24-9-7-8-10-29(24)48(5)6/h7-10,19-22H,11-18H2,1-6H3,(H2,35,36,37,38).
What are the key properties of tert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 743.64 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176856559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).