bis(5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine);(2S)-5-[3-tert-butyl-4-fluoro-5-(trifluoromethoxy)phenyl]pentan-2-amine;bis(2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine);2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

C113H164Cl2F6N24O4 — CID 158099778

IUPACbis(5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine);(2S)-5-[3-tert-butyl-4-fluoro-5-(trifluoromethoxy)phenyl]pentan-2-amine;bis(2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine);2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(N)CCCc1cc(Cl)c(F)c(C(C)(C)C)c1.CC(C)(N)CCCc1cc(Cl)c(F)c(C(C)(C)C)c1.C[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(C(C)(C)C)c1.C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1.C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1
InChIInChI=1S/2C22H31N7O.C21H29N7O.2C16H25ClFN.C16H23F4NO/c2*1-14(25-10-5-11-26-20(23)24)15-6-8-17(9-7-15)29-13-16-12-18(22(2,3)4)27-19(16)28-21(29)30;1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23;2*1-15(2,3)12-9-11(10-13(17)14(12)18)7-6-8-16(4,5)19;1-10(21)6-5-7-11-8-12(15(2,3)4)14(17)13(9-11)22-16(18,19)20/h2*6-9,12-14,25H,5,10-11H2,1-4H3,(H4,23,24,26)(H,27,28,30);5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);2*9-10H,6-8,19H2,1-5H3;8-10H,5-7,21H2,1-4H3/t2*14-;;;;10-/m00...0/s1
InChIKeyFPCORTVNBCEFQS-PTZQNVCXSA-N
MW2107.61 g/mol
LogP20.78
Rot. Bonds34

About bis(5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine);(2S)-5-[3-tert-butyl-4-fluoro-5-(trifluoromethoxy)phenyl]pentan-2-amine;bis(2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine);2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

bis(5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine);(2S)-5-[3-tert-butyl-4-fluoro-5-(trifluoromethoxy)phenyl]pentan-2-amine;bis(2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine);2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 158099778) has the molecular formula C113H164Cl2F6N24O4 and a molecular weight of 2107.61 g/mol. Its IUPAC name is bis(5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine);(2S)-5-[3-tert-butyl-4-fluoro-5-(trifluoromethoxy)phenyl]pentan-2-amine;bis(2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine);2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Namebis(5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine);(2S)-5-[3-tert-butyl-4-fluoro-5-(trifluoromethoxy)phenyl]pentan-2-amine;bis(2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine);2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
PubChem CID158099778
Molecular FormulaC113H164Cl2F6N24O4
Molecular Weight2107.61 g/mol
Exact Mass2105.26
IUPAC Namebis(5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine);(2S)-5-[3-tert-butyl-4-fluoro-5-(trifluoromethoxy)phenyl]pentan-2-amine;bis(2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine);2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(N)CCCc1cc(Cl)c(F)c(C(C)(C)C)c1.CC(C)(N)CCCc1cc(Cl)c(F)c(C(C)(C)C)c1.C[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(C(C)(C)C)c1.C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1.C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1
InChIInChI=1S/2C22H31N7O.C21H29N7O.2C16H25ClFN.C16H23F4NO/c2*1-14(25-10-5-11-26-20(23)24)15-6-8-17(9-7-15)29-13-16-12-18(22(2,3)4)27-19(16)28-21(29)30;1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23;2*1-15(2,3)12-9-11(10-13(17)14(12)18)7-6-8-16(4,5)19;1-10(21)6-5-7-11-8-12(15(2,3)4)14(17)13(9-11)22-16(18,19)20/h2*6-9,12-14,25H,5,10-11H2,1-4H3,(H4,23,24,26)(H,27,28,30);5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);2*9-10H,6-8,19H2,1-5H3;8-10H,5-7,21H2,1-4H3/t2*14-;;;;10-/m00...0/s1
InChIKeyFPCORTVNBCEFQS-PTZQNVCXSA-N
XLogP20.78
TPSA468.62 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002107.61
LogP ≤ 520.78
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze bis(5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine);(2S)-5-[3-tert-butyl-4-fluoro-5-(trifluoromethoxy)phenyl]pentan-2-amine;bis(2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine);2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine with MolForge

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Related Compounds

5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 160590655
(2S)-5-(3-tert-butyl-4-fluorophenyl)pentan-2-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 160930035
(2S)-5-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
CID 158312476
[1-[2-(3-tert-butyl-5-chloro-4-fluorophenyl)ethyl]cyclopropyl]methanamine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
CID 158307314
2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine;2-[4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butyl]guanidine
CID 158672820
2-[3-[[(1R)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
CID 90210287
2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 122456525
4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 161246378
N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene
CID 145398142
4-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfinyl)phenyl]butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 161199806
N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;N-methylmethanamine
CID 145398205
2-[(3R)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-hydroxypentan-3-yl]guanidine
CID 122428239

Frequently Asked Questions

What is the IUPAC name of bis(5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine);(2S)-5-[3-tert-butyl-4-fluoro-5-(trifluoromethoxy)phenyl]pentan-2-amine;bis(2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine);2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The IUPAC name of bis(5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine);(2S)-5-[3-tert-butyl-4-fluoro-5-(trifluoromethoxy)phenyl]pentan-2-amine;bis(2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine);2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (CID 158099778) is bis(5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine);(2S)-5-[3-tert-butyl-4-fluoro-5-(trifluoromethoxy)phenyl]pentan-2-amine;bis(2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine);2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for bis(5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine);(2S)-5-[3-tert-butyl-4-fluoro-5-(trifluoromethoxy)phenyl]pentan-2-amine;bis(2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine);2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The canonical SMILES for bis(5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine);(2S)-5-[3-tert-butyl-4-fluoro-5-(trifluoromethoxy)phenyl]pentan-2-amine;bis(2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine);2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(N)CCCc1cc(Cl)c(F)c(C(C)(C)C)c1.CC(C)(N)CCCc1cc(Cl)c(F)c(C(C)(C)C)c1.C[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(C(C)(C)C)c1.C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1.C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1.
What is the InChIKey of bis(5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine);(2S)-5-[3-tert-butyl-4-fluoro-5-(trifluoromethoxy)phenyl]pentan-2-amine;bis(2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine);2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The InChIKey is FPCORTVNBCEFQS-PTZQNVCXSA-N. The full InChI is InChI=1S/2C22H31N7O.C21H29N7O.2C16H25ClFN.C16H23F4NO/c2*1-14(25-10-5-11-26-20(23)24)15-6-8-17(9-7-15)29-13-16-12-18(22(2,3)4)27-19(16)28-21(29)30;1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23;2*1-15(2,3)12-9-11(10-13(17)14(12)18)7-6-8-16(4,5)19;1-10(21)6-5-7-11-8-12(15(2,3)4)14(17)13(9-11)22-16(18,19)20/h2*6-9,12-14,25H,5,10-11H2,1-4H3,(H4,23,24,26)(H,27,28,30);5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);2*9-10H,6-8,19H2,1-5H3;8-10H,5-7,21H2,1-4H3/t2*14-;;;;10-/m00...0/s1.
What are the key properties of bis(5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine);(2S)-5-[3-tert-butyl-4-fluoro-5-(trifluoromethoxy)phenyl]pentan-2-amine;bis(2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine);2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
bis(5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine);(2S)-5-[3-tert-butyl-4-fluoro-5-(trifluoromethoxy)phenyl]pentan-2-amine;bis(2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine);2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 2107.61 g/mol, XLogP of 20.78, 34 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine);(2S)-5-[3-tert-butyl-4-fluoro-5-(trifluoromethoxy)phenyl]pentan-2-amine;bis(2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine);2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 158099778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).