2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine

C20H24F3N7O — CID 70653576

IUPAC2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine
SMILESCCc1cc2cn(-c3ccc(C(NCCCN=C(N)N)C(F)(F)F)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C20H24F3N7O/c1-2-14-10-13-11-30(19(31)29-17(13)28-14)15-6-4-12(5-7-15)16(20(21,22)23)26-8-3-9-27-18(24)25/h4-7,10-11,16,26H,2-3,8-9H2,1H3,(H4,24,25,27)(H,28,29,31)
InChIKeyGSJZBBIURBRHMT-UHFFFAOYSA-N
MW435.45 g/mol
LogP2.13
Rot. Bonds8

About 2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine

2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine (PubChem CID 70653576) has the molecular formula C20H24F3N7O and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine
PubChem CID70653576
Molecular FormulaC20H24F3N7O
Molecular Weight435.45 g/mol
Exact Mass435.20
IUPAC Name2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine
SMILESCCc1cc2cn(-c3ccc(C(NCCCN=C(N)N)C(F)(F)F)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C20H24F3N7O/c1-2-14-10-13-11-30(19(31)29-17(13)28-14)15-6-4-12(5-7-15)16(20(21,22)23)26-8-3-9-27-18(24)25/h4-7,10-11,16,26H,2-3,8-9H2,1H3,(H4,24,25,27)(H,28,29,31)
InChIKeyGSJZBBIURBRHMT-UHFFFAOYSA-N
XLogP2.13
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine (CID 70653576) is 2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine is CCc1cc2cn(-c3ccc(C(NCCCN=C(N)N)C(F)(F)F)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine?
The InChIKey is GSJZBBIURBRHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7O/c1-2-14-10-13-11-30(19(31)29-17(13)28-14)15-6-4-12(5-7-15)16(20(21,22)23)26-8-3-9-27-18(24)25/h4-7,10-11,16,26H,2-3,8-9H2,1H3,(H4,24,25,27)(H,28,29,31).
What are the key properties of 2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine?
2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine has a molecular weight of 435.45 g/mol, XLogP of 2.13, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine is sourced from PubChem (CID 70653576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).