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

C38H55F3N10O2 — CID 158672820

IUPAC2-[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
SMILESCC(C)(C)c1cc(CCCCN=C(N)N)cc(OC(F)(F)F)c1.C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1
InChIInChI=1S/C22H31N7O.C16H24F3N3O/c1-14(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;1-15(2,3)12-8-11(6-4-5-7-22-14(20)21)9-13(10-12)23-16(17,18)19/h6-9,12-14,25H,5,10-11H2,1-4H3,(H4,23,24,26)(H,27,28,30);8-10H,4-7H2,1-3H3,(H4,20,21,22)/t14-;/m0./s1
InChIKeyIEDRYLWCKVJYSQ-UQKRIMTDSA-N
MW740.92 g/mol
LogP5.80
Rot. Bonds13

About 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

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 (PubChem CID 158672820) has the molecular formula C38H55F3N10O2 and a molecular weight of 740.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158672820
Molecular FormulaC38H55F3N10O2
Molecular Weight740.92 g/mol
Exact Mass740.45
IUPAC Name2-[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
SMILESCC(C)(C)c1cc(CCCCN=C(N)N)cc(OC(F)(F)F)c1.C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1
InChIInChI=1S/C22H31N7O.C16H24F3N3O/c1-14(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;1-15(2,3)12-8-11(6-4-5-7-22-14(20)21)9-13(10-12)23-16(17,18)19/h6-9,12-14,25H,5,10-11H2,1-4H3,(H4,23,24,26)(H,27,28,30);8-10H,4-7H2,1-3H3,(H4,20,21,22)/t14-;/m0./s1
InChIKeyIEDRYLWCKVJYSQ-UQKRIMTDSA-N
XLogP5.80
TPSA200.74 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.92
LogP ≤ 55.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(CCCCN=C(N)N)cc(OC(F)(F)F)c1.C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1.
What is the InChIKey of 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?
The InChIKey is IEDRYLWCKVJYSQ-UQKRIMTDSA-N. The full InChI is InChI=1S/C22H31N7O.C16H24F3N3O/c1-14(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;1-15(2,3)12-8-11(6-4-5-7-22-14(20)21)9-13(10-12)23-16(17,18)19/h6-9,12-14,25H,5,10-11H2,1-4H3,(H4,23,24,26)(H,27,28,30);8-10H,4-7H2,1-3H3,(H4,20,21,22)/t14-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 740.92 g/mol, XLogP of 5.80, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158672820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).