tert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate

C27H31ClN6O6S — CID 58748690

IUPACtert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCOc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(S(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc2)c1
InChIInChI=1S/C27H31ClN6O6S/c1-27(2,3)40-26(36)33-11-13-34(14-12-33)41(37,38)21-8-5-18(6-9-21)32-25-29-16-19(17-30-25)31-24(35)22-15-20(39-4)7-10-23(22)28/h5-10,15-17H,11-14H2,1-4H3,(H,31,35)(H,29,30,32)
InChIKeyKKHWICHCCYZQGN-UHFFFAOYSA-N
MW603.10 g/mol
LogP4.38
Rot. Bonds7

About tert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 58748690) has the molecular formula C27H31ClN6O6S and a molecular weight of 603.10 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID58748690
Molecular FormulaC27H31ClN6O6S
Molecular Weight603.10 g/mol
Exact Mass602.17
IUPAC Nametert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCOc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(S(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc2)c1
InChIInChI=1S/C27H31ClN6O6S/c1-27(2,3)40-26(36)33-11-13-34(14-12-33)41(37,38)21-8-5-18(6-9-21)32-25-29-16-19(17-30-25)31-24(35)22-15-20(39-4)7-10-23(22)28/h5-10,15-17H,11-14H2,1-4H3,(H,31,35)(H,29,30,32)
InChIKeyKKHWICHCCYZQGN-UHFFFAOYSA-N
XLogP4.38
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.10
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate (CID 58748690) is tert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate is COc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(S(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc2)c1.
What is the InChIKey of tert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is KKHWICHCCYZQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O6S/c1-27(2,3)40-26(36)33-11-13-34(14-12-33)41(37,38)21-8-5-18(6-9-21)32-25-29-16-19(17-30-25)31-24(35)22-15-20(39-4)7-10-23(22)28/h5-10,15-17H,11-14H2,1-4H3,(H,31,35)(H,29,30,32).
What are the key properties of tert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 603.10 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 58748690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).