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

C37H54ClFN8O — CID 160590655

IUPAC5-(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
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
InChIInChI=1S/C21H29N7O.C16H25ClFN/c1-21(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;1-15(2,3)12-9-11(10-13(17)14(12)18)7-6-8-16(4,5)19/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);9-10H,6-8,19H2,1-5H3
InChIKeyRCYSGWXEGNLSCD-UHFFFAOYSA-N
MW681.35 g/mol
LogP6.60
Rot. Bonds11

About 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

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 (PubChem CID 160590655) has the molecular formula C37H54ClFN8O and a molecular weight of 681.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID160590655
Molecular FormulaC37H54ClFN8O
Molecular Weight681.35 g/mol
Exact Mass680.41
IUPAC Name5-(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
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
InChIInChI=1S/C21H29N7O.C16H25ClFN/c1-21(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;1-15(2,3)12-9-11(10-13(17)14(12)18)7-6-8-16(4,5)19/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);9-10H,6-8,19H2,1-5H3
InChIKeyRCYSGWXEGNLSCD-UHFFFAOYSA-N
XLogP6.60
TPSA153.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.35
LogP ≤ 56.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.
What is the InChIKey of 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?
The InChIKey is RCYSGWXEGNLSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O.C16H25ClFN/c1-21(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;1-15(2,3)12-9-11(10-13(17)14(12)18)7-6-8-16(4,5)19/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);9-10H,6-8,19H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 681.35 g/mol, XLogP of 6.60, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160590655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).