tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate

C27H32ClN7O8S — CID 163289053

IUPACtert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate
SMILESCOc1cc(N2CCOCC2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2cc(NC(=O)OC(C)(C)C)ccc2S(C)(=O)=O)n1
InChIInChI=1S/C27H32ClN7O8S/c1-27(2,3)43-26(36)30-16-6-7-23(44(5,39)40)19(12-16)31-24-17(28)15-29-25(33-24)32-18-13-21(35(37)38)20(14-22(18)41-4)34-8-10-42-11-9-34/h6-7,12-15H,8-11H2,1-5H3,(H,30,36)(H2,29,31,32,33)
InChIKeyUXACUBJDUKIPLH-UHFFFAOYSA-N
MW650.11 g/mol
LogP5.12
Rot. Bonds9

About tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate

tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate (PubChem CID 163289053) has the molecular formula C27H32ClN7O8S and a molecular weight of 650.11 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate
PubChem CID163289053
Molecular FormulaC27H32ClN7O8S
Molecular Weight650.11 g/mol
Exact Mass649.17
IUPAC Nametert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate
SMILESCOc1cc(N2CCOCC2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2cc(NC(=O)OC(C)(C)C)ccc2S(C)(=O)=O)n1
InChIInChI=1S/C27H32ClN7O8S/c1-27(2,3)43-26(36)30-16-6-7-23(44(5,39)40)19(12-16)31-24-17(28)15-29-25(33-24)32-18-13-21(35(37)38)20(14-22(18)41-4)34-8-10-42-11-9-34/h6-7,12-15H,8-11H2,1-5H3,(H,30,36)(H2,29,31,32,33)
InChIKeyUXACUBJDUKIPLH-UHFFFAOYSA-N
XLogP5.12
TPSA187.15 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.11
LogP ≤ 55.12
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate (CID 163289053) is tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate is COc1cc(N2CCOCC2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2cc(NC(=O)OC(C)(C)C)ccc2S(C)(=O)=O)n1.
What is the InChIKey of tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate?
The InChIKey is UXACUBJDUKIPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O8S/c1-27(2,3)43-26(36)30-16-6-7-23(44(5,39)40)19(12-16)31-24-17(28)15-29-25(33-24)32-18-13-21(35(37)38)20(14-22(18)41-4)34-8-10-42-11-9-34/h6-7,12-15H,8-11H2,1-5H3,(H,30,36)(H2,29,31,32,33).
What are the key properties of tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate?
tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate has a molecular weight of 650.11 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate is sourced from PubChem (CID 163289053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).