tert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate

C35H50N9O4+ — CID 170194506

IUPACtert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc2c(-c3cc[n+](C)n3C3CCCCO3)cnn12
InChIInChI=1S/C35H50N9O4/c1-23-22-46-19-17-41(23)30-20-29(32-24(2)38-42(25(32)3)26-11-15-40(16-12-26)34(45)48-35(4,5)6)43-33(37-30)27(21-36-43)28-13-14-39(7)44(28)31-10-8-9-18-47-31/h13-14,20-21,23,26,31H,8-12,15-19,22H2,1-7H3/q+1/t23-,31?/m1/s1
InChIKeyJQGFZPZHIQKWFS-WNEYBHKTSA-N
MW660.84 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 170194506) has the molecular formula C35H50N9O4+ and a molecular weight of 660.84 g/mol. Its IUPAC name is tert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID170194506
Molecular FormulaC35H50N9O4+
Molecular Weight660.84 g/mol
Exact Mass660.40
IUPAC Nametert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc2c(-c3cc[n+](C)n3C3CCCCO3)cnn12
InChIInChI=1S/C35H50N9O4/c1-23-22-46-19-17-41(23)30-20-29(32-24(2)38-42(25(32)3)26-11-15-40(16-12-26)34(45)48-35(4,5)6)43-33(37-30)27(21-36-43)28-13-14-39(7)44(28)31-10-8-9-18-47-31/h13-14,20-21,23,26,31H,8-12,15-19,22H2,1-7H3/q+1/t23-,31?/m1/s1
InChIKeyJQGFZPZHIQKWFS-WNEYBHKTSA-N
XLogP5.00
TPSA108.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.84
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 166041972
tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376183
tert-butyl 4-[4-[2-(2-aminobenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-fluoro-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 166041993
tert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376099
5-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrrol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]pyridine-3-carboxamide
CID 170194211
5-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrrol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]-1H-pyridin-2-one
CID 170194206
tert-butyl 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 123605255
tert-butyl N-[5-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]carbamate
CID 162439842
tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486097
CID 167650672
CID 167650672
(3R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
CID 167020381
tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166542949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 170194506) is tert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate is Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc2c(-c3cc[n+](C)n3C3CCCCO3)cnn12.
What is the InChIKey of tert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is JQGFZPZHIQKWFS-WNEYBHKTSA-N. The full InChI is InChI=1S/C35H50N9O4/c1-23-22-46-19-17-41(23)30-20-29(32-24(2)38-42(25(32)3)26-11-15-40(16-12-26)34(45)48-35(4,5)6)43-33(37-30)27(21-36-43)28-13-14-39(7)44(28)31-10-8-9-18-47-31/h13-14,20-21,23,26,31H,8-12,15-19,22H2,1-7H3/q+1/t23-,31?/m1/s1.
What are the key properties of tert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 660.84 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170194506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).