tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride

C17H23ClN4O3 — CID 158592418

IUPACtert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2ncnc3[nH]ccc23)CC1.Cl
InChIInChI=1S/C17H22N4O3.ClH/c1-17(2,3)24-16(23)21-8-5-11(6-9-21)14(22)13-12-4-7-18-15(12)20-10-19-13;/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,18,19,20);1H
InChIKeyHUPJZDQDHDSHFV-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride

tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride (PubChem CID 158592418) has the molecular formula C17H23ClN4O3 and a molecular weight of 366.85 g/mol. Its IUPAC name is tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride
PubChem CID158592418
Molecular FormulaC17H23ClN4O3
Molecular Weight366.85 g/mol
Exact Mass366.15
IUPAC Nametert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2ncnc3[nH]ccc23)CC1.Cl
InChIInChI=1S/C17H22N4O3.ClH/c1-17(2,3)24-16(23)21-8-5-11(6-9-21)14(22)13-12-4-7-18-15(12)20-10-19-13;/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,18,19,20);1H
InChIKeyHUPJZDQDHDSHFV-UHFFFAOYSA-N
XLogP3.21
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid
CID 71258213
tert-butyl 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate
CID 136980222
tert-butyl (3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 71622026
tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-1-carboxylate
CID 168797881
piperidin-4-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone;7H-pyrrolo[2,3-d]pyrimidin-4-yl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone;hydrochloride
CID 157354318
tert-butyl 4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate;3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67346251
tert-butyl 4-(5-methylpyridine-2-carbonyl)piperidine-1-carboxylate
CID 134494371
tert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate
CID 123919439
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 57477280
tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 155757107
tert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate
CID 59575770

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride (CID 158592418) is tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCC(C(=O)c2ncnc3[nH]ccc23)CC1.Cl.
What is the InChIKey of tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride?
The InChIKey is HUPJZDQDHDSHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3.ClH/c1-17(2,3)24-16(23)21-8-5-11(6-9-21)14(22)13-12-4-7-18-15(12)20-10-19-13;/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,18,19,20);1H.
What are the key properties of tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride?
tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride has a molecular weight of 366.85 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 158592418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).