2-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine;2-methylguanidine

C32H42F4N10O4 — CID 145154421

IUPAC2-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine;2-methylguanidine
SMILESCN=C(N)N.COCC(N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc(COCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C30H35F4N7O4.C2H7N3/c1-43-17-21(35)5-2-4-19-12-23(26(31)25(13-19)45-30(32,33)34)24-14-20-15-41(29(42)40-27(20)39-24)22-8-6-18(7-9-22)16-44-11-3-10-38-28(36)37;1-5-2(3)4/h6-9,12-15,21H,2-5,10-11,16-17,35H2,1H3,(H4,36,37,38)(H,39,40,42);1H3,(H4,3,4,5)
InChIKeyHEZGYXTYDVNTRK-UHFFFAOYSA-N
MW706.75 g/mol
LogP2.78
Rot. Bonds15

About 2-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine;2-methylguanidine

2-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine;2-methylguanidine (PubChem CID 145154421) has the molecular formula C32H42F4N10O4 and a molecular weight of 706.75 g/mol. Its IUPAC name is 2-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine;2-methylguanidine.

Molecular Properties

Compound Name2-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine;2-methylguanidine
PubChem CID145154421
Molecular FormulaC32H42F4N10O4
Molecular Weight706.75 g/mol
Exact Mass706.33
IUPAC Name2-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine;2-methylguanidine
SMILESCN=C(N)N.COCC(N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc(COCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C30H35F4N7O4.C2H7N3/c1-43-17-21(35)5-2-4-19-12-23(26(31)25(13-19)45-30(32,33)34)24-14-20-15-41(29(42)40-27(20)39-24)22-8-6-18(7-9-22)16-44-11-3-10-38-28(36)37;1-5-2(3)4/h6-9,12-15,21H,2-5,10-11,16-17,35H2,1H3,(H4,36,37,38)(H,39,40,42);1H3,(H4,3,4,5)
InChIKeyHEZGYXTYDVNTRK-UHFFFAOYSA-N
XLogP2.78
TPSA233.19 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.75
LogP ≤ 52.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine;2-methylguanidine?
The IUPAC name of 2-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine;2-methylguanidine (CID 145154421) is 2-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine;2-methylguanidine.
What is the SMILES notation for 2-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine;2-methylguanidine?
The canonical SMILES for 2-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine;2-methylguanidine is CN=C(N)N.COCC(N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc(COCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine;2-methylguanidine?
The InChIKey is HEZGYXTYDVNTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F4N7O4.C2H7N3/c1-43-17-21(35)5-2-4-19-12-23(26(31)25(13-19)45-30(32,33)34)24-14-20-15-41(29(42)40-27(20)39-24)22-8-6-18(7-9-22)16-44-11-3-10-38-28(36)37;1-5-2(3)4/h6-9,12-15,21H,2-5,10-11,16-17,35H2,1H3,(H4,36,37,38)(H,39,40,42);1H3,(H4,3,4,5).
What are the key properties of 2-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine;2-methylguanidine?
2-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine;2-methylguanidine has a molecular weight of 706.75 g/mol, XLogP of 2.78, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[6-[5-(4-amino-5-methoxypentyl)-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine;2-methylguanidine is sourced from PubChem (CID 145154421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).