tert-butyl (3S,4R)-3-[(2-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate

C17H22ClFN4O3 — CID 142755102

IUPACtert-butyl (3S,4R)-3-[(2-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate
SMILESCc1c[nH]c2nc(Cl)nc(O[C@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3F)c12
InChIInChI=1S/C17H22ClFN4O3/c1-9-7-20-13-12(9)14(22-15(18)21-13)25-11-8-23(6-5-10(11)19)16(24)26-17(2,3)4/h7,10-11H,5-6,8H2,1-4H3,(H,20,21,22)/t10-,11+/m1/s1
InChIKeyYZABRULUVRQGSJ-MNOVXSKESA-N
MW384.84 g/mol
LogP3.65
Rot. Bonds2

About tert-butyl (3S,4R)-3-[(2-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-3-[(2-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate (PubChem CID 142755102) has the molecular formula C17H22ClFN4O3 and a molecular weight of 384.84 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[(2-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[(2-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate
PubChem CID142755102
Molecular FormulaC17H22ClFN4O3
Molecular Weight384.84 g/mol
Exact Mass384.14
IUPAC Nametert-butyl (3S,4R)-3-[(2-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate
SMILESCc1c[nH]c2nc(Cl)nc(O[C@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3F)c12
InChIInChI=1S/C17H22ClFN4O3/c1-9-7-20-13-12(9)14(22-15(18)21-13)25-11-8-23(6-5-10(11)19)16(24)26-17(2,3)4/h7,10-11H,5-6,8H2,1-4H3,(H,20,21,22)/t10-,11+/m1/s1
InChIKeyYZABRULUVRQGSJ-MNOVXSKESA-N
XLogP3.65
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,4R)-3-[(2-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

US10150728, Example I-426
CID 122497594
(1S,4S)-5-[4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 145963795
4-[4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine
CID 145965954
(2S)-2-methyl-4-[4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine
CID 145972784
(2R)-2-methyl-4-[4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]morpholine
CID 145976048
(1R,4R)-5-[4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 145978494
4-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-N,N-dimethylcyclohexan-1-amine
CID 72945947
4-((trans)-4-((5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)cyclohexyl)morpholine
CID 72945948
N-ethyl-4-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]cyclohexan-1-amine
CID 123271157
2-chloro-4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 126482508
2-chloro-4-[(3R,4S)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine
CID 142615170
tert-butyl (3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate
CID 142755109

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[(2-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[(2-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate (CID 142755102) is tert-butyl (3S,4R)-3-[(2-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[(2-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[(2-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate is Cc1c[nH]c2nc(Cl)nc(O[C@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3F)c12.
What is the InChIKey of tert-butyl (3S,4R)-3-[(2-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate?
The InChIKey is YZABRULUVRQGSJ-MNOVXSKESA-N. The full InChI is InChI=1S/C17H22ClFN4O3/c1-9-7-20-13-12(9)14(22-15(18)21-13)25-11-8-23(6-5-10(11)19)16(24)26-17(2,3)4/h7,10-11H,5-6,8H2,1-4H3,(H,20,21,22)/t10-,11+/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-[(2-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-3-[(2-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate has a molecular weight of 384.84 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[(2-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 142755102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).