tert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate

C23H27Cl2FN4O5 — CID 139514557

IUPACtert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate
SMILESCOc1cc(OC)c(Cl)c(/C(F)=C/c2cnc(N[C@@H]3COCC3NC(=O)OC(C)(C)C)nc2)c1Cl
InChIInChI=1S/C23H27Cl2FN4O5/c1-23(2,3)35-22(31)30-15-11-34-10-14(15)29-21-27-8-12(9-28-21)6-13(26)18-19(24)16(32-4)7-17(33-5)20(18)25/h6-9,14-15H,10-11H2,1-5H3,(H,30,31)(H,27,28,29)/b13-6-/t14-,15?/m1/s1
InChIKeyVZDQGHQXGAZVSH-WDTQOIJFSA-N
MW529.40 g/mol
LogP4.97
Rot. Bonds7

About tert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate

tert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate (PubChem CID 139514557) has the molecular formula C23H27Cl2FN4O5 and a molecular weight of 529.40 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate
PubChem CID139514557
Molecular FormulaC23H27Cl2FN4O5
Molecular Weight529.40 g/mol
Exact Mass528.13
IUPAC Nametert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate
SMILESCOc1cc(OC)c(Cl)c(/C(F)=C/c2cnc(N[C@@H]3COCC3NC(=O)OC(C)(C)C)nc2)c1Cl
InChIInChI=1S/C23H27Cl2FN4O5/c1-23(2,3)35-22(31)30-15-11-34-10-14(15)29-21-27-8-12(9-28-21)6-13(26)18-19(24)16(32-4)7-17(33-5)20(18)25/h6-9,14-15H,10-11H2,1-5H3,(H,30,31)(H,27,28,29)/b13-6-/t14-,15?/m1/s1
InChIKeyVZDQGHQXGAZVSH-WDTQOIJFSA-N
XLogP4.97
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.40
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl 2-[(3R,4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]acetate
CID 158920516
N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]cyclopentyl]prop-2-enamide
CID 146408183
tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate
CID 158527716
5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-amine
CID 139514502
tert-butyl N-[4-[[6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate
CID 123927948
N-[(4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 167095572
cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 118036129
N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 118041422
tert-butyl N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 123991470
N-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[4-(prop-2-enoylamino)oxolan-3-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide
CID 155058630
N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 139456493
tert-butyl N-[4-[(5-ethenylpyrimidin-2-yl)amino]cyclohexyl]carbamate
CID 146882600

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate (CID 139514557) is tert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate is COc1cc(OC)c(Cl)c(/C(F)=C/c2cnc(N[C@@H]3COCC3NC(=O)OC(C)(C)C)nc2)c1Cl.
What is the InChIKey of tert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate?
The InChIKey is VZDQGHQXGAZVSH-WDTQOIJFSA-N. The full InChI is InChI=1S/C23H27Cl2FN4O5/c1-23(2,3)35-22(31)30-15-11-34-10-14(15)29-21-27-8-12(9-28-21)6-13(26)18-19(24)16(32-4)7-17(33-5)20(18)25/h6-9,14-15H,10-11H2,1-5H3,(H,30,31)(H,27,28,29)/b13-6-/t14-,15?/m1/s1.
What are the key properties of tert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate?
tert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate has a molecular weight of 529.40 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate is sourced from PubChem (CID 139514557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).