tert-butyl N-[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate;dichloromethane;(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-amine

C42H46Cl2N8O2 — CID 157332796

IUPACtert-butyl N-[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate;dichloromethane;(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-amine
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1.ClCCl.N[C@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1
InChIInChI=1S/C23H26N4O2.C18H18N4.CH2Cl2/c1-23(2,3)29-22(28)25-19-11-13-27(15-19)21-24-12-10-20(26-21)18-9-8-16-6-4-5-7-17(16)14-18;19-16-8-10-22(12-16)18-20-9-7-17(21-18)15-6-5-13-3-1-2-4-14(13)11-15;2-1-3/h4-10,12,14,19H,11,13,15H2,1-3H3,(H,25,28);1-7,9,11,16H,8,10,12,19H2;1H2/t19-;16-;/m00./s1
InChIKeyBFMGLQQQLSIDSK-SUYYYIOHSA-N
MW765.79 g/mol
LogP8.66
Rot. Bonds5

About tert-butyl N-[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate;dichloromethane;(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-amine

tert-butyl N-[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate;dichloromethane;(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-amine (PubChem CID 157332796) has the molecular formula C42H46Cl2N8O2 and a molecular weight of 765.79 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate;dichloromethane;(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate;dichloromethane;(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-amine
PubChem CID157332796
Molecular FormulaC42H46Cl2N8O2
Molecular Weight765.79 g/mol
Exact Mass764.31
IUPAC Nametert-butyl N-[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate;dichloromethane;(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-amine
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1.ClCCl.N[C@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1
InChIInChI=1S/C23H26N4O2.C18H18N4.CH2Cl2/c1-23(2,3)29-22(28)25-19-11-13-27(15-19)21-24-12-10-20(26-21)18-9-8-16-6-4-5-7-17(16)14-18;19-16-8-10-22(12-16)18-20-9-7-17(21-18)15-6-5-13-3-1-2-4-14(13)11-15;2-1-3/h4-10,12,14,19H,11,13,15H2,1-3H3,(H,25,28);1-7,9,11,16H,8,10,12,19H2;1H2/t19-;16-;/m00./s1
InChIKeyBFMGLQQQLSIDSK-SUYYYIOHSA-N
XLogP8.66
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.79
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-[4-(4-fluorophenyl)-5-[2-(3-imidazol-1-ylpropylamino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
CID 69945984
tert-butyl N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethyl]carbamate
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(S)-tert-butyl 2-(3,5-difluorophenyl)-1-(5-(isoquinolin-5-yl)pyrimidin-4-yl)ethylcarbamate
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tert-butyl N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate
CID 90150135
tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate
CID 90150136
tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate
CID 155352319
tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine
CID 158175497
tert-butyl (3S)-3-[[(E)-3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate
CID 166003781
N-[[4-[2-[[1-amino-3-[(3S)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;tert-butyl (3S)-3-[[3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate
CID 167688849
tert-butyl (3S)-3-[[3-amino-2-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]pyrrolidine-1-carboxylate
CID 167688850
tert-butyl N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 25216606
tert-butyl N-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]carbamate
CID 25216878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate;dichloromethane;(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-amine?
The IUPAC name of tert-butyl N-[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate;dichloromethane;(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-amine (CID 157332796) is tert-butyl N-[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate;dichloromethane;(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for tert-butyl N-[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate;dichloromethane;(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-amine?
The canonical SMILES for tert-butyl N-[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate;dichloromethane;(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-amine is CC(C)(C)OC(=O)N[C@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1.ClCCl.N[C@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate;dichloromethane;(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-amine?
The InChIKey is BFMGLQQQLSIDSK-SUYYYIOHSA-N. The full InChI is InChI=1S/C23H26N4O2.C18H18N4.CH2Cl2/c1-23(2,3)29-22(28)25-19-11-13-27(15-19)21-24-12-10-20(26-21)18-9-8-16-6-4-5-7-17(16)14-18;19-16-8-10-22(12-16)18-20-9-7-17(21-18)15-6-5-13-3-1-2-4-14(13)11-15;2-1-3/h4-10,12,14,19H,11,13,15H2,1-3H3,(H,25,28);1-7,9,11,16H,8,10,12,19H2;1H2/t19-;16-;/m00./s1.
What are the key properties of tert-butyl N-[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate;dichloromethane;(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-amine?
tert-butyl N-[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate;dichloromethane;(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-amine has a molecular weight of 765.79 g/mol, XLogP of 8.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate;dichloromethane;(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 157332796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).