5-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;dihydrochloride

C39H46Cl6N12O2 — CID 157110180

IUPAC5-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;dihydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)C1.Cl.Cl.N[C@@H]1CCN(c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)C1
InChIInChI=1S/C22H26Cl2N6O2.C17H18Cl2N6.2ClH/c1-22(2,3)32-21(31)27-16-7-9-29(13-16)20-11-19(30-18(28-20)6-8-26-30)25-12-14-4-5-15(23)10-17(14)24;18-12-2-1-11(14(19)7-12)9-21-16-8-17(24-6-4-13(20)10-24)23-15-3-5-22-25(15)16;;/h4-6,8,10-11,16,25H,7,9,12-13H2,1-3H3,(H,27,31);1-3,5,7-8,13,21H,4,6,9-10,20H2;2*1H/t16-;13-;;/m11../s1
InChIKeyHPQMTHXVPRWDET-UEVYCYTGSA-N
MW927.60 g/mol
LogP8.78
Rot. Bonds9

About 5-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;dihydrochloride

5-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;dihydrochloride (PubChem CID 157110180) has the molecular formula C39H46Cl6N12O2 and a molecular weight of 927.60 g/mol. Its IUPAC name is 5-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;dihydrochloride.

Molecular Properties

Compound Name5-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;dihydrochloride
PubChem CID157110180
Molecular FormulaC39H46Cl6N12O2
Molecular Weight927.60 g/mol
Exact Mass924.20
IUPAC Name5-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;dihydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)C1.Cl.Cl.N[C@@H]1CCN(c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)C1
InChIInChI=1S/C22H26Cl2N6O2.C17H18Cl2N6.2ClH/c1-22(2,3)32-21(31)27-16-7-9-29(13-16)20-11-19(30-18(28-20)6-8-26-30)25-12-14-4-5-15(23)10-17(14)24;18-12-2-1-11(14(19)7-12)9-21-16-8-17(24-6-4-13(20)10-24)23-15-3-5-22-25(15)16;;/h4-6,8,10-11,16,25H,7,9,12-13H2,1-3H3,(H,27,31);1-3,5,7-8,13,21H,4,6,9-10,20H2;2*1H/t16-;13-;;/m11../s1
InChIKeyHPQMTHXVPRWDET-UEVYCYTGSA-N
XLogP8.78
TPSA155.27 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.60
LogP ≤ 58.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 5-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;dihydrochloride with MolForge

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Related Compounds

(S)-tert-butyl 4-(5-((R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-ylcarbamoyl)-2-methylpiperazine-1-carboxylate
CID 46188930
1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
CID 57781860
tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 57782001
tert-butyl 4-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
CID 67329865
Tert-butyl 4-[[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
CID 67329868
tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 76603963
tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate
CID 140678740
tert-butyl (2S)-4-[2-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]ethyl]-2-methylpiperazine-1-carboxylate
CID 152739458
tert-butyl (1S,4S)-5-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 10256985
{4-[7-(2,4-Dichloro-benzylamino)-pyrazolo[1,5-a]pyrimidin-5-yl]-piperazin-1-yl}-pyrrolidin-2-yl-methanone
CID 17751189
tert-butyl (2R)-2-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 57781655
N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 57781690

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;dihydrochloride?
The IUPAC name of 5-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;dihydrochloride (CID 157110180) is 5-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;dihydrochloride.
What is the SMILES notation for 5-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;dihydrochloride?
The canonical SMILES for 5-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;dihydrochloride is CC(C)(C)OC(=O)N[C@@H]1CCN(c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)C1.Cl.Cl.N[C@@H]1CCN(c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)C1.
What is the InChIKey of 5-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;dihydrochloride?
The InChIKey is HPQMTHXVPRWDET-UEVYCYTGSA-N. The full InChI is InChI=1S/C22H26Cl2N6O2.C17H18Cl2N6.2ClH/c1-22(2,3)32-21(31)27-16-7-9-29(13-16)20-11-19(30-18(28-20)6-8-26-30)25-12-14-4-5-15(23)10-17(14)24;18-12-2-1-11(14(19)7-12)9-21-16-8-17(24-6-4-13(20)10-24)23-15-3-5-22-25(15)16;;/h4-6,8,10-11,16,25H,7,9,12-13H2,1-3H3,(H,27,31);1-3,5,7-8,13,21H,4,6,9-10,20H2;2*1H/t16-;13-;;/m11../s1.
What are the key properties of 5-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;dihydrochloride?
5-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;dihydrochloride has a molecular weight of 927.60 g/mol, XLogP of 8.78, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;dihydrochloride is sourced from PubChem (CID 157110180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).