tert-butyl (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

C22H29FN4O5S — CID 51029965

IUPACtert-butyl (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1
InChIInChI=1S/C22H29FN4O5S/c1-15-13-26(21(28)32-22(2,3)4)8-9-27(15)20-24-11-17(12-25-20)31-14-16-6-7-18(10-19(16)23)33(5,29)30/h6-7,10-12,15H,8-9,13-14H2,1-5H3/t15-/m1/s1
InChIKeyKGJGWMONADZJGW-OAHLLOKOSA-N
MW480.56 g/mol
LogP3.04
Rot. Bonds5

About tert-butyl (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 51029965) has the molecular formula C22H29FN4O5S and a molecular weight of 480.56 g/mol. Its IUPAC name is tert-butyl (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID51029965
Molecular FormulaC22H29FN4O5S
Molecular Weight480.56 g/mol
Exact Mass480.18
IUPAC Nametert-butyl (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1
InChIInChI=1S/C22H29FN4O5S/c1-15-13-26(21(28)32-22(2,3)4)8-9-27(15)20-24-11-17(12-25-20)31-14-16-6-7-18(10-19(16)23)33(5,29)30/h6-7,10-12,15H,8-9,13-14H2,1-5H3/t15-/m1/s1
InChIKeyKGJGWMONADZJGW-OAHLLOKOSA-N
XLogP3.04
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Tert-butyl 4-(5-{[4-(methylsulfonyl)benzyl]oxy}pyrimidin-2-yl)piperazine-1-carboxylate
CID 51029601
(R)-tert-butyl 3-methyl-4-(5-(4-(methylsulfonyl)benzyloxy)pyrimidin-2-yl)piperazine-1-carboxylate
CID 51029876
Tert-butyl 3,3-dimethyl-4-(5-{[4-(methylsulfonyl)benzyl]oxy}pyrimidin-2-yl)piperazine-1-carboxylate
CID 51029877
tert-butyl (3R)-3-methyl-4-[5-[(5-methylsulfonyl-2-pyridinyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029964
[3-(trifluoromethyl)oxetan-3-yl] (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 58190324
(R)-3-(trifluoromethyl)oxetan-3-yl 4-(5-(2-fluoro-4-(methylsulfonylmethyl)benzyloxy)-pyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 58190330
tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190343
tert-butyl (2S)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190347
tert-butyl (2R,5S)-2,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190389
tert-butyl (3S)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190405
tert-butyl (2R)-2-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190423
tert-butyl (1S,4S)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 60155273

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate (CID 51029965) is tert-butyl (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1.
What is the InChIKey of tert-butyl (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is KGJGWMONADZJGW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H29FN4O5S/c1-15-13-26(21(28)32-22(2,3)4)8-9-27(15)20-24-11-17(12-25-20)31-14-16-6-7-18(10-19(16)23)33(5,29)30/h6-7,10-12,15H,8-9,13-14H2,1-5H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 51029965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).