tert-butyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid

C50H69N13O9 — CID 164963035

IUPACtert-butyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
SMILESC.CC(C)(C)OC(=O)N1CCC(CCCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1.CC(C)(C)OC(=O)N1CCC(CCN)C1.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C25H32N6O4.C13H11N5O3.C11H22N2O2.CH4/c1-25(2,3)34-24(33)31-11-8-16(13-31)5-4-6-19(32)21-18-14-30(12-9-20(18)35-29-21)23-17-7-10-26-22(17)27-15-28-23;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;1-11(2,3)15-10(14)13-7-5-9(8-13)4-6-12;/h7,10,15-16H,4-6,8-9,11-14H2,1-3H3,(H,26,27,28);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);9H,4-8,12H2,1-3H3;1H4
InChIKeyCCJJJZWJTQQOFY-UHFFFAOYSA-N
MW996.18 g/mol
LogP7.55
Rot. Bonds10

About tert-butyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid

tert-butyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid (PubChem CID 164963035) has the molecular formula C50H69N13O9 and a molecular weight of 996.18 g/mol. Its IUPAC name is tert-butyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
PubChem CID164963035
Molecular FormulaC50H69N13O9
Molecular Weight996.18 g/mol
Exact Mass995.53
IUPAC Nametert-butyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
SMILESC.CC(C)(C)OC(=O)N1CCC(CCCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1.CC(C)(C)OC(=O)N1CCC(CCN)C1.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C25H32N6O4.C13H11N5O3.C11H22N2O2.CH4/c1-25(2,3)34-24(33)31-11-8-16(13-31)5-4-6-19(32)21-18-14-30(12-9-20(18)35-29-21)23-17-7-10-26-22(17)27-15-28-23;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;1-11(2,3)15-10(14)13-7-5-9(8-13)4-6-12;/h7,10,15-16H,4-6,8-9,11-14H2,1-3H3,(H,26,27,28);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);9H,4-8,12H2,1-3H3;1H4
InChIKeyCCJJJZWJTQQOFY-UHFFFAOYSA-N
XLogP7.55
TPSA281.15 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.18
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide
CID 163868347
tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;methanamine
CID 164044775
tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;propane
CID 164152844
1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;sulfur dioxide
CID 164155685
2-(3,3-difluorocyclobutyl)ethanamine;4-(3,3-difluorocyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
CID 164959058
methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroethanamine;4,4,4-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;hydrochloride
CID 164968437
tert-butyl 2-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 2-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;4-(1-methylsulfonylpyrrolidin-2-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;4-pyrrolidin-2-yl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 164971953
2-(aminomethyl)-3,3,3-trifluoropropanoic acid;2-(aminomethyl)-3,3,3-trifluoropropan-1-ol;methane;methanol;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-(hydroxymethyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;2-(trifluoromethyl)prop-2-enoic acid;4,4,4-trifluoro-3-[(trimethylsilylamino)methyl]butan-2-one;tritiomethanethiol
CID 164974097
lithium;5-O-tert-butyl 3-O-ethyl 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;methane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;3,3,3-trifluoropropan-1-amine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydroxide;hydrate
CID 164977494
sodium;2-(3,3-difluorocyclobutyl)ethanamine;(3,3-difluorocyclobutyl)methanol;4-(3,3-difluorocyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;1,1-difluoro-3-(isocyanomethyl)cyclobutane;3-ethyl-1,1-difluorocyclobutane;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;cyanide
CID 164984023
(2,2-difluorocyclopropyl)methanamine;3-(2,2-difluorocyclopropyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
CID 164991352
3-methylazetidine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone
CID 164997031

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?
The IUPAC name of tert-butyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid (CID 164963035) is tert-butyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid.
What is the SMILES notation for tert-butyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?
The canonical SMILES for tert-butyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid is C.CC(C)(C)OC(=O)N1CCC(CCCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1.CC(C)(C)OC(=O)N1CCC(CCN)C1.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.
What is the InChIKey of tert-butyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?
The InChIKey is CCJJJZWJTQQOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4.C13H11N5O3.C11H22N2O2.CH4/c1-25(2,3)34-24(33)31-11-8-16(13-31)5-4-6-19(32)21-18-14-30(12-9-20(18)35-29-21)23-17-7-10-26-22(17)27-15-28-23;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;1-11(2,3)15-10(14)13-7-5-9(8-13)4-6-12;/h7,10,15-16H,4-6,8-9,11-14H2,1-3H3,(H,26,27,28);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);9H,4-8,12H2,1-3H3;1H4.
What are the key properties of tert-butyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?
tert-butyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid has a molecular weight of 996.18 g/mol, XLogP of 7.55, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 164963035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).