tert-butyl N-[2-[[(3R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C26H38N6O5 — CID 90088088

IUPACtert-butyl N-[2-[[(3R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCOc1ccc(CNc2ccnc(N3CC[C@@H](OC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)C3)n2)cc1
InChIInChI=1S/C26H38N6O5/c1-26(2,3)37-25(34)31(5)16-15-30(4)24(33)36-21-12-14-32(18-21)23-27-13-11-22(29-23)28-17-19-7-9-20(35-6)10-8-19/h7-11,13,21H,12,14-18H2,1-6H3,(H,27,28,29)/t21-/m1/s1
InChIKeyWFCDWLDBNXYOMP-OAQYLSRUSA-N
MW514.63 g/mol
LogP3.61
Rot. Bonds9

About tert-butyl N-[2-[[(3R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[(3R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 90088088) has the molecular formula C26H38N6O5 and a molecular weight of 514.63 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(3R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID90088088
Molecular FormulaC26H38N6O5
Molecular Weight514.63 g/mol
Exact Mass514.29
IUPAC Nametert-butyl N-[2-[[(3R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCOc1ccc(CNc2ccnc(N3CC[C@@H](OC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)C3)n2)cc1
InChIInChI=1S/C26H38N6O5/c1-26(2,3)37-25(34)31(5)16-15-30(4)24(33)36-21-12-14-32(18-21)23-27-13-11-22(29-23)28-17-19-7-9-20(35-6)10-8-19/h7-11,13,21H,12,14-18H2,1-6H3,(H,27,28,29)/t21-/m1/s1
InChIKeyWFCDWLDBNXYOMP-OAQYLSRUSA-N
XLogP3.61
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[[(3R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
CID 112890301
tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 170132149
1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 54587266
1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193922
tert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate
CID 122636074
tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate
CID 111732085
N-[(4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112891407
1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 134800551
tert-butyl N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111732084
(3S)-N-[(4-methoxyphenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452707
N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 133341503
1-[4-[2-[(4-methoxyphenyl)methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169022

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(3R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 90088088) is tert-butyl N-[2-[[(3R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(3R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(3R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is COc1ccc(CNc2ccnc(N3CC[C@@H](OC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)C3)n2)cc1.
What is the InChIKey of tert-butyl N-[2-[[(3R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is WFCDWLDBNXYOMP-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H38N6O5/c1-26(2,3)37-25(34)31(5)16-15-30(4)24(33)36-21-12-14-32(18-21)23-27-13-11-22(29-23)28-17-19-7-9-20(35-6)10-8-19/h7-11,13,21H,12,14-18H2,1-6H3,(H,27,28,29)/t21-/m1/s1.
What are the key properties of tert-butyl N-[2-[[(3R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[(3R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 514.63 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(3R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 90088088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).