2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine

C19H24FN7O — CID 70653681

IUPAC2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine
SMILESCCc1cc2cn(-c3ccc(CNCCCN=C(N)N)c(F)c3)c(=O)nc2[nH]1
InChIInChI=1S/C19H24FN7O/c1-2-14-8-13-11-27(19(28)26-17(13)25-14)15-5-4-12(16(20)9-15)10-23-6-3-7-24-18(21)22/h4-5,8-9,11,23H,2-3,6-7,10H2,1H3,(H4,21,22,24)(H,25,26,28)
InChIKeyYYLDWDCMHRHVKA-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.17
Rot. Bonds8

About 2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine

2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine (PubChem CID 70653681) has the molecular formula C19H24FN7O and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine
PubChem CID70653681
Molecular FormulaC19H24FN7O
Molecular Weight385.45 g/mol
Exact Mass385.20
IUPAC Name2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine
SMILESCCc1cc2cn(-c3ccc(CNCCCN=C(N)N)c(F)c3)c(=O)nc2[nH]1
InChIInChI=1S/C19H24FN7O/c1-2-14-8-13-11-27(19(28)26-17(13)25-14)15-5-4-12(16(20)9-15)10-23-6-3-7-24-18(21)22/h4-5,8-9,11,23H,2-3,6-7,10H2,1H3,(H4,21,22,24)(H,25,26,28)
InChIKeyYYLDWDCMHRHVKA-UHFFFAOYSA-N
XLogP1.17
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.17
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-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine (CID 70653681) is 2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine is CCc1cc2cn(-c3ccc(CNCCCN=C(N)N)c(F)c3)c(=O)nc2[nH]1.
What is the InChIKey of 2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine?
The InChIKey is YYLDWDCMHRHVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN7O/c1-2-14-8-13-11-27(19(28)26-17(13)25-14)15-5-4-12(16(20)9-15)10-23-6-3-7-24-18(21)22/h4-5,8-9,11,23H,2-3,6-7,10H2,1H3,(H4,21,22,24)(H,25,26,28).
What are the key properties of 2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine?
2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine has a molecular weight of 385.45 g/mol, XLogP of 1.17, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 70653681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).