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

C18H22FN7O — CID 90212389

IUPAC2-[3-[[2-fluoro-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCc1cc2cn(-c3ccc(CNCCCN=C(N)N)c(F)c3)c(=O)nc2[nH]1
InChIInChI=1S/C18H22FN7O/c1-11-7-13-10-26(18(27)25-16(13)24-11)14-4-3-12(15(19)8-14)9-22-5-2-6-23-17(20)21/h3-4,7-8,10,22H,2,5-6,9H2,1H3,(H4,20,21,23)(H,24,25,27)
InChIKeyBZDSXKDSEMSXNI-UHFFFAOYSA-N
MW371.42 g/mol
LogP0.91
Rot. Bonds7

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

2-[3-[[2-fluoro-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 90212389) has the molecular formula C18H22FN7O and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[3-[[2-fluoro-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[2-fluoro-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
PubChem CID90212389
Molecular FormulaC18H22FN7O
Molecular Weight371.42 g/mol
Exact Mass371.19
IUPAC Name2-[3-[[2-fluoro-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCc1cc2cn(-c3ccc(CNCCCN=C(N)N)c(F)c3)c(=O)nc2[nH]1
InChIInChI=1S/C18H22FN7O/c1-11-7-13-10-26(18(27)25-16(13)24-11)14-4-3-12(15(19)8-14)9-22-5-2-6-23-17(20)21/h3-4,7-8,10,22H,2,5-6,9H2,1H3,(H4,20,21,23)(H,24,25,27)
InChIKeyBZDSXKDSEMSXNI-UHFFFAOYSA-N
XLogP0.91
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 50.91
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-fluoro-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[2-fluoro-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (CID 90212389) is 2-[3-[[2-fluoro-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[2-fluoro-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[2-fluoro-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is Cc1cc2cn(-c3ccc(CNCCCN=C(N)N)c(F)c3)c(=O)nc2[nH]1.
What is the InChIKey of 2-[3-[[2-fluoro-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The InChIKey is BZDSXKDSEMSXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN7O/c1-11-7-13-10-26(18(27)25-16(13)24-11)14-4-3-12(15(19)8-14)9-22-5-2-6-23-17(20)21/h3-4,7-8,10,22H,2,5-6,9H2,1H3,(H4,20,21,23)(H,24,25,27).
What are the key properties of 2-[3-[[2-fluoro-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
2-[3-[[2-fluoro-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 371.42 g/mol, XLogP of 0.91, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-fluoro-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 90212389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).