tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C23H30FN5O5 — CID 58777628

IUPACtert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCOc1cc(F)c(C(=O)c2cnc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc2N)c(OC)c1
InChIInChI=1S/C23H30FN5O5/c1-23(2,3)34-22(31)29-8-6-13(7-9-29)27-21-26-12-15(20(25)28-21)19(30)18-16(24)10-14(32-4)11-17(18)33-5/h10-13H,6-9H2,1-5H3,(H3,25,26,27,28)
InChIKeyGCRLUAREUSDNCT-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.26
Rot. Bonds6

About tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 58777628) has the molecular formula C23H30FN5O5 and a molecular weight of 475.52 g/mol. Its IUPAC name is tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID58777628
Molecular FormulaC23H30FN5O5
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Nametert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCOc1cc(F)c(C(=O)c2cnc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc2N)c(OC)c1
InChIInChI=1S/C23H30FN5O5/c1-23(2,3)34-22(31)29-8-6-13(7-9-29)27-21-26-12-15(20(25)28-21)19(30)18-16(24)10-14(32-4)11-17(18)33-5/h10-13H,6-9H2,1-5H3,(H3,25,26,27,28)
InChIKeyGCRLUAREUSDNCT-UHFFFAOYSA-N
XLogP3.26
TPSA128.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methoxy-4-methylphenyl)methanone;tert-butyl 4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate
CID 159324624
tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 118043224
4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 21070380
propyl 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 10094272
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;tert-butyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate
CID 160997585
4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
CID 10363028
1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 21070357
4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 56669862
4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide
CID 142676026
2-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoacetamide
CID 141138886
3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid
CID 21070514
[4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 21070492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 58777628) is tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is COc1cc(F)c(C(=O)c2cnc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc2N)c(OC)c1.
What is the InChIKey of tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is GCRLUAREUSDNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O5/c1-23(2,3)34-22(31)29-8-6-13(7-9-29)27-21-26-12-15(20(25)28-21)19(30)18-16(24)10-14(32-4)11-17(18)33-5/h10-13H,6-9H2,1-5H3,(H3,25,26,27,28).
What are the key properties of tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 475.52 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58777628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).