tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;methane;5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine;hydrochloride

C56H79ClN18O9 — CID 158792909

IUPACtert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;methane;5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine;hydrochloride
SMILESC.CC(C)(C)OC(=O)Nc1cn[nH]c1C(=O)Nc1cc(CN2CCOCC2)ccc1N.CC(C)(C)OC(=O)Nc1cn[nH]c1C(=O)Nc1ccc(CN2CCOCC2)cc1N.Cl.Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
InChIInChI=1S/2C20H28N6O4.C15H18N6O.CH4.ClH/c1-20(2,3)30-19(28)24-16-11-22-25-17(16)18(27)23-15-5-4-13(10-14(15)21)12-26-6-8-29-9-7-26;1-20(2,3)30-19(28)24-16-11-22-25-17(16)18(27)23-15-10-13(4-5-14(15)21)12-26-6-8-29-9-7-26;16-11-8-17-20-14(11)15-18-12-2-1-10(7-13(12)19-15)9-21-3-5-22-6-4-21;;/h2*4-5,10-11H,6-9,12,21H2,1-3H3,(H,22,25)(H,23,27)(H,24,28);1-2,7-8H,3-6,9,16H2,(H,17,20)(H,18,19);1H4;1H
InChIKeyVKMKSCDAGVDTIX-UHFFFAOYSA-N
MW1183.82 g/mol
LogP7.27
Rot. Bonds13

About tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;methane;5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine;hydrochloride

tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;methane;5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine;hydrochloride (PubChem CID 158792909) has the molecular formula C56H79ClN18O9 and a molecular weight of 1183.82 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;methane;5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;methane;5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine;hydrochloride
PubChem CID158792909
Molecular FormulaC56H79ClN18O9
Molecular Weight1183.82 g/mol
Exact Mass1182.60
IUPAC Nametert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;methane;5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine;hydrochloride
SMILESC.CC(C)(C)OC(=O)Nc1cn[nH]c1C(=O)Nc1cc(CN2CCOCC2)ccc1N.CC(C)(C)OC(=O)Nc1cn[nH]c1C(=O)Nc1ccc(CN2CCOCC2)cc1N.Cl.Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
InChIInChI=1S/2C20H28N6O4.C15H18N6O.CH4.ClH/c1-20(2,3)30-19(28)24-16-11-22-25-17(16)18(27)23-15-5-4-13(10-14(15)21)12-26-6-8-29-9-7-26;1-20(2,3)30-19(28)24-16-11-22-25-17(16)18(27)23-15-10-13(4-5-14(15)21)12-26-6-8-29-9-7-26;16-11-8-17-20-14(11)15-18-12-2-1-10(7-13(12)19-15)9-21-3-5-22-6-4-21;;/h2*4-5,10-11H,6-9,12,21H2,1-3H3,(H,22,25)(H,23,27)(H,24,28);1-2,7-8H,3-6,9,16H2,(H,17,20)(H,18,19);1H4;1H
InChIKeyVKMKSCDAGVDTIX-UHFFFAOYSA-N
XLogP7.27
TPSA365.05 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001183.82
LogP ≤ 57.27
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;methane;5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine;hydrochloride with MolForge

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Related Compounds

3-fluoro-5-(4-methylpiperazin-1-yl)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide
CID 136073408
3-tert-butyl-1-fluoro-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrazole-5-carboxamide
CID 136073525
2-methyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-(trifluoromethyl)-1H-imidazole-4-carboxamide
CID 136092123
2,6-difluoro-N-[5-[4-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;2,6-difluoro-N-[5-(4-oxo-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-2-yl)-1H-pyrazol-4-yl]benzamide;4-fluoro-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]cinnoline-4-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-phenylacetamide
CID 157708135
N-[4-(morpholin-4-ylmethyl)phenyl]-4-(5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)-1H-pyrazole-5-carboxamide
CID 118570922
4-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 118570933
4-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 118570937
2-(methylamino)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide
CID 136073257
N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 136073260
N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 136073288
N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]quinoxaline-2-carboxamide
CID 136073341
3-(benzylamino)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-2-carboxamide
CID 136073351

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;methane;5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine;hydrochloride?
The IUPAC name of tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;methane;5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine;hydrochloride (CID 158792909) is tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;methane;5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine;hydrochloride.
What is the SMILES notation for tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;methane;5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine;hydrochloride?
The canonical SMILES for tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;methane;5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine;hydrochloride is C.CC(C)(C)OC(=O)Nc1cn[nH]c1C(=O)Nc1cc(CN2CCOCC2)ccc1N.CC(C)(C)OC(=O)Nc1cn[nH]c1C(=O)Nc1ccc(CN2CCOCC2)cc1N.Cl.Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1.
What is the InChIKey of tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;methane;5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine;hydrochloride?
The InChIKey is VKMKSCDAGVDTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H28N6O4.C15H18N6O.CH4.ClH/c1-20(2,3)30-19(28)24-16-11-22-25-17(16)18(27)23-15-5-4-13(10-14(15)21)12-26-6-8-29-9-7-26;1-20(2,3)30-19(28)24-16-11-22-25-17(16)18(27)23-15-10-13(4-5-14(15)21)12-26-6-8-29-9-7-26;16-11-8-17-20-14(11)15-18-12-2-1-10(7-13(12)19-15)9-21-3-5-22-6-4-21;;/h2*4-5,10-11H,6-9,12,21H2,1-3H3,(H,22,25)(H,23,27)(H,24,28);1-2,7-8H,3-6,9,16H2,(H,17,20)(H,18,19);1H4;1H.
What are the key properties of tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;methane;5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine;hydrochloride?
tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;methane;5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine;hydrochloride has a molecular weight of 1183.82 g/mol, XLogP of 7.27, 13 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;methane;5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine;hydrochloride is sourced from PubChem (CID 158792909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).