tert-butyl N-[3-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]propyl]carbamate

C30H33ClF3N7O4 — CID 90339053

IUPACtert-butyl N-[3-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]propyl]carbamate
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N(CCCNC(=O)OC(C)(C)C)C(C)=O)cc2C(F)(F)F)ncc1Cl
InChIInChI=1S/C30H33ClF3N7O4/c1-6-25(43)37-23-10-7-8-11-24(23)38-26-21(31)17-36-27(40-26)39-22-13-12-19(16-20(22)30(32,33)34)41(18(2)42)15-9-14-35-28(44)45-29(3,4)5/h6-8,10-13,16-17H,1,9,14-15H2,2-5H3,(H,35,44)(H,37,43)(H2,36,38,39,40)
InChIKeyOUSCYWNOXJHJRL-UHFFFAOYSA-N
MW648.09 g/mol
LogP7.03
Rot. Bonds11

About tert-butyl N-[3-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]propyl]carbamate

tert-butyl N-[3-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]propyl]carbamate (PubChem CID 90339053) has the molecular formula C30H33ClF3N7O4 and a molecular weight of 648.09 g/mol. Its IUPAC name is tert-butyl N-[3-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]propyl]carbamate
PubChem CID90339053
Molecular FormulaC30H33ClF3N7O4
Molecular Weight648.09 g/mol
Exact Mass647.22
IUPAC Nametert-butyl N-[3-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]propyl]carbamate
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N(CCCNC(=O)OC(C)(C)C)C(C)=O)cc2C(F)(F)F)ncc1Cl
InChIInChI=1S/C30H33ClF3N7O4/c1-6-25(43)37-23-10-7-8-11-24(23)38-26-21(31)17-36-27(40-26)39-22-13-12-19(16-20(22)30(32,33)34)41(18(2)42)15-9-14-35-28(44)45-29(3,4)5/h6-8,10-13,16-17H,1,9,14-15H2,2-5H3,(H,35,44)(H,37,43)(H2,36,38,39,40)
InChIKeyOUSCYWNOXJHJRL-UHFFFAOYSA-N
XLogP7.03
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.09
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]propyl]carbamate (CID 90339053) is tert-butyl N-[3-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]propyl]carbamate is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N(CCCNC(=O)OC(C)(C)C)C(C)=O)cc2C(F)(F)F)ncc1Cl.
What is the InChIKey of tert-butyl N-[3-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]propyl]carbamate?
The InChIKey is OUSCYWNOXJHJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N7O4/c1-6-25(43)37-23-10-7-8-11-24(23)38-26-21(31)17-36-27(40-26)39-22-13-12-19(16-20(22)30(32,33)34)41(18(2)42)15-9-14-35-28(44)45-29(3,4)5/h6-8,10-13,16-17H,1,9,14-15H2,2-5H3,(H,35,44)(H,37,43)(H2,36,38,39,40).
What are the key properties of tert-butyl N-[3-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]propyl]carbamate?
tert-butyl N-[3-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]propyl]carbamate has a molecular weight of 648.09 g/mol, XLogP of 7.03, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]propyl]carbamate is sourced from PubChem (CID 90339053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).