3-tert-butyl-N-(4,4-difluorocyclohexyl)-5-piperazin-1-ylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

C42H60F2N10O2 — CID 160580298

IUPAC3-tert-butyl-N-(4,4-difluorocyclohexyl)-5-piperazin-1-ylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1cc(C(=O)NC2CCC(F)(F)CC2)cc(N2CCNCC2)c1.CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C21H31F2N3O.C21H29N7O/c1-20(2,3)16-12-15(13-18(14-16)26-10-8-24-9-11-26)19(27)25-17-4-6-21(22,23)7-5-17;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/h12-14,17,24H,4-11H2,1-3H3,(H,25,27);5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29)
InChIKeyRBRQNFOHEYBEPB-UHFFFAOYSA-N
MW775.01 g/mol
LogP5.47
Rot. Bonds10

About 3-tert-butyl-N-(4,4-difluorocyclohexyl)-5-piperazin-1-ylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

3-tert-butyl-N-(4,4-difluorocyclohexyl)-5-piperazin-1-ylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 160580298) has the molecular formula C42H60F2N10O2 and a molecular weight of 775.01 g/mol. Its IUPAC name is 3-tert-butyl-N-(4,4-difluorocyclohexyl)-5-piperazin-1-ylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name3-tert-butyl-N-(4,4-difluorocyclohexyl)-5-piperazin-1-ylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
PubChem CID160580298
Molecular FormulaC42H60F2N10O2
Molecular Weight775.01 g/mol
Exact Mass774.49
IUPAC Name3-tert-butyl-N-(4,4-difluorocyclohexyl)-5-piperazin-1-ylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1cc(C(=O)NC2CCC(F)(F)CC2)cc(N2CCNCC2)c1.CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C21H31F2N3O.C21H29N7O/c1-20(2,3)16-12-15(13-18(14-16)26-10-8-24-9-11-26)19(27)25-17-4-6-21(22,23)7-5-17;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/h12-14,17,24H,4-11H2,1-3H3,(H,25,27);5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29)
InChIKeyRBRQNFOHEYBEPB-UHFFFAOYSA-N
XLogP5.47
TPSA171.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 55.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 3-tert-butyl-N-(4,4-difluorocyclohexyl)-5-piperazin-1-ylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(4,4-difluorocyclohexyl)-5-piperazin-1-ylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The IUPAC name of 3-tert-butyl-N-(4,4-difluorocyclohexyl)-5-piperazin-1-ylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (CID 160580298) is 3-tert-butyl-N-(4,4-difluorocyclohexyl)-5-piperazin-1-ylbenzamide;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 3-tert-butyl-N-(4,4-difluorocyclohexyl)-5-piperazin-1-ylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 3-tert-butyl-N-(4,4-difluorocyclohexyl)-5-piperazin-1-ylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is CC(C)(C)c1cc(C(=O)NC2CCC(F)(F)CC2)cc(N2CCNCC2)c1.CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 3-tert-butyl-N-(4,4-difluorocyclohexyl)-5-piperazin-1-ylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The InChIKey is RBRQNFOHEYBEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N3O.C21H29N7O/c1-20(2,3)16-12-15(13-18(14-16)26-10-8-24-9-11-26)19(27)25-17-4-6-21(22,23)7-5-17;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/h12-14,17,24H,4-11H2,1-3H3,(H,25,27);5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29).
What are the key properties of 3-tert-butyl-N-(4,4-difluorocyclohexyl)-5-piperazin-1-ylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
3-tert-butyl-N-(4,4-difluorocyclohexyl)-5-piperazin-1-ylbenzamide;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 775.01 g/mol, XLogP of 5.47, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(4,4-difluorocyclohexyl)-5-piperazin-1-ylbenzamide;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 160580298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).