tert-butyl 4-[[2-[4-[2-(2-aminopyrrolidin-1-yl)-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]-cyclopropylamino]piperidine-1-carboxylate

C30H40N6O4 — CID 123676447

IUPACtert-butyl 4-[[2-[4-[2-(2-aminopyrrolidin-1-yl)-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]-cyclopropylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)c2cnc(-c3ccc(CC(=O)N4CCCC4N)cc3)nc2)C2CC2)CC1
InChIInChI=1S/C30H40N6O4/c1-30(2,3)40-29(39)34-15-12-24(13-16-34)36(23-10-11-23)28(38)22-18-32-27(33-19-22)21-8-6-20(7-9-21)17-26(37)35-14-4-5-25(35)31/h6-9,18-19,23-25H,4-5,10-17,31H2,1-3H3
InChIKeyGCQUOOXWUBZRLE-UHFFFAOYSA-N
MW548.69 g/mol
LogP3.60
Rot. Bonds6

About tert-butyl 4-[[2-[4-[2-(2-aminopyrrolidin-1-yl)-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]-cyclopropylamino]piperidine-1-carboxylate

tert-butyl 4-[[2-[4-[2-(2-aminopyrrolidin-1-yl)-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]-cyclopropylamino]piperidine-1-carboxylate (PubChem CID 123676447) has the molecular formula C30H40N6O4 and a molecular weight of 548.69 g/mol. Its IUPAC name is tert-butyl 4-[[2-[4-[2-(2-aminopyrrolidin-1-yl)-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]-cyclopropylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[4-[2-(2-aminopyrrolidin-1-yl)-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]-cyclopropylamino]piperidine-1-carboxylate
PubChem CID123676447
Molecular FormulaC30H40N6O4
Molecular Weight548.69 g/mol
Exact Mass548.31
IUPAC Nametert-butyl 4-[[2-[4-[2-(2-aminopyrrolidin-1-yl)-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]-cyclopropylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)c2cnc(-c3ccc(CC(=O)N4CCCC4N)cc3)nc2)C2CC2)CC1
InChIInChI=1S/C30H40N6O4/c1-30(2,3)40-29(39)34-15-12-24(13-16-34)36(23-10-11-23)28(38)22-18-32-27(33-19-22)21-8-6-20(7-9-21)17-26(37)35-14-4-5-25(35)31/h6-9,18-19,23-25H,4-5,10-17,31H2,1-3H3
InChIKeyGCQUOOXWUBZRLE-UHFFFAOYSA-N
XLogP3.60
TPSA121.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[2-[4-[2-(2-aminopyrrolidin-1-yl)-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]-cyclopropylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-[cyclopropyl-[2-[4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate;molecular hydrogen
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tert-butyl 4-[(2-chloropyrimidine-5-carbonyl)-cyclopropylamino]piperidine-1-carboxylate
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tert-butyl 4-[cyclopropyl-[4-(4-sulfamoylphenyl)benzoyl]amino]piperidine-1-carboxylate
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CID 25102997
tert-butyl 4-[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 118300921
tert-butyl 4-[cyclopropyl-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]piperidine-1-carboxylate
CID 118300916
tert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate
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tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 121293773

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[4-[2-(2-aminopyrrolidin-1-yl)-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]-cyclopropylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[4-[2-(2-aminopyrrolidin-1-yl)-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]-cyclopropylamino]piperidine-1-carboxylate (CID 123676447) is tert-butyl 4-[[2-[4-[2-(2-aminopyrrolidin-1-yl)-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]-cyclopropylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[4-[2-(2-aminopyrrolidin-1-yl)-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]-cyclopropylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[4-[2-(2-aminopyrrolidin-1-yl)-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]-cyclopropylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(C(=O)c2cnc(-c3ccc(CC(=O)N4CCCC4N)cc3)nc2)C2CC2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[4-[2-(2-aminopyrrolidin-1-yl)-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]-cyclopropylamino]piperidine-1-carboxylate?
The InChIKey is GCQUOOXWUBZRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O4/c1-30(2,3)40-29(39)34-15-12-24(13-16-34)36(23-10-11-23)28(38)22-18-32-27(33-19-22)21-8-6-20(7-9-21)17-26(37)35-14-4-5-25(35)31/h6-9,18-19,23-25H,4-5,10-17,31H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-[4-[2-(2-aminopyrrolidin-1-yl)-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]-cyclopropylamino]piperidine-1-carboxylate?
tert-butyl 4-[[2-[4-[2-(2-aminopyrrolidin-1-yl)-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]-cyclopropylamino]piperidine-1-carboxylate has a molecular weight of 548.69 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[4-[2-(2-aminopyrrolidin-1-yl)-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]-cyclopropylamino]piperidine-1-carboxylate is sourced from PubChem (CID 123676447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).