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

C19H22F3N7O — CID 90212728

IUPAC2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
SMILESCc1cc2cn(-c3ccc(C(NCCCN=C(N)N)C(F)(F)F)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C19H22F3N7O/c1-11-9-13-10-29(18(30)28-16(13)27-11)14-5-3-12(4-6-14)15(19(20,21)22)25-7-2-8-26-17(23)24/h3-6,9-10,15,25H,2,7-8H2,1H3,(H4,23,24,26)(H,27,28,30)
InChIKeyNDFUXROXKCEJDH-UHFFFAOYSA-N
MW421.43 g/mol
LogP1.88
Rot. Bonds7

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

2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine (PubChem CID 90212728) has the molecular formula C19H22F3N7O and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
PubChem CID90212728
Molecular FormulaC19H22F3N7O
Molecular Weight421.43 g/mol
Exact Mass421.18
IUPAC Name2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
SMILESCc1cc2cn(-c3ccc(C(NCCCN=C(N)N)C(F)(F)F)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C19H22F3N7O/c1-11-9-13-10-29(18(30)28-16(13)27-11)14-5-3-12(4-6-14)15(19(20,21)22)25-7-2-8-26-17(23)24/h3-6,9-10,15,25H,2,7-8H2,1H3,(H4,23,24,26)(H,27,28,30)
InChIKeyNDFUXROXKCEJDH-UHFFFAOYSA-N
XLogP1.88
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 51.88
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-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine (CID 90212728) is 2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine is Cc1cc2cn(-c3ccc(C(NCCCN=C(N)N)C(F)(F)F)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine?
The InChIKey is NDFUXROXKCEJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O/c1-11-9-13-10-29(18(30)28-16(13)27-11)14-5-3-12(4-6-14)15(19(20,21)22)25-7-2-8-26-17(23)24/h3-6,9-10,15,25H,2,7-8H2,1H3,(H4,23,24,26)(H,27,28,30).
What are the key properties of 2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine?
2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 421.43 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 90212728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).