tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate

C29H33ClN6O5 — CID 57334328

IUPACtert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C29H33ClN6O5/c1-6-25(37)32-19-8-7-9-21(16-19)40-26-22(30)18-31-27(34-26)33-23-11-10-20(17-24(23)39-5)35-12-14-36(15-13-35)28(38)41-29(2,3)4/h6-11,16-18H,1,12-15H2,2-5H3,(H,32,37)(H,31,33,34)
InChIKeyKJCFRHMSJIYOPR-UHFFFAOYSA-N
MW581.07 g/mol
LogP5.86
Rot. Bonds8

About tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate (PubChem CID 57334328) has the molecular formula C29H33ClN6O5 and a molecular weight of 581.07 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
PubChem CID57334328
Molecular FormulaC29H33ClN6O5
Molecular Weight581.07 g/mol
Exact Mass580.22
IUPAC Nametert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C29H33ClN6O5/c1-6-25(37)32-19-8-7-9-21(16-19)40-26-22(30)18-31-27(34-26)33-23-11-10-20(17-24(23)39-5)35-12-14-36(15-13-35)28(38)41-29(2,3)4/h6-11,16-18H,1,12-15H2,2-5H3,(H,32,37)(H,31,33,34)
InChIKeyKJCFRHMSJIYOPR-UHFFFAOYSA-N
XLogP5.86
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.07
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate (CID 57334328) is tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)ncc2Cl)c1.
What is the InChIKey of tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate?
The InChIKey is KJCFRHMSJIYOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O5/c1-6-25(37)32-19-8-7-9-21(16-19)40-26-22(30)18-31-27(34-26)33-23-11-10-20(17-24(23)39-5)35-12-14-36(15-13-35)28(38)41-29(2,3)4/h6-11,16-18H,1,12-15H2,2-5H3,(H,32,37)(H,31,33,34).
What are the key properties of tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate has a molecular weight of 581.07 g/mol, XLogP of 5.86, 8 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-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 57334328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).