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

C27H33FN8O — CID 66581401

IUPAC2-[3-[[4-[6-[3-(3-aminopropoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]methylamino]propyl]guanidine
SMILESC=C1N=c2[nH]c(-c3cccc(OCCCN)c3)cc2=CN1c1ccc(CNCCCN=C(N)N)c(F)c1
InChIInChI=1S/C27H33FN8O/c1-18-34-26-21(14-25(35-26)19-5-2-6-23(13-19)37-12-3-9-29)17-36(18)22-8-7-20(24(28)15-22)16-32-10-4-11-33-27(30)31/h2,5-8,13-15,17,32H,1,3-4,9-12,16,29H2,(H,34,35)(H4,30,31,33)
InChIKeyUPTWXAIIOCIHRR-UHFFFAOYSA-N
MW504.61 g/mol
LogP1.65
Rot. Bonds12

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

2-[3-[[4-[6-[3-(3-aminopropoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]methylamino]propyl]guanidine (PubChem CID 66581401) has the molecular formula C27H33FN8O and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[3-[[4-[6-[3-(3-aminopropoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[6-[3-(3-aminopropoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]methylamino]propyl]guanidine
PubChem CID66581401
Molecular FormulaC27H33FN8O
Molecular Weight504.61 g/mol
Exact Mass504.28
IUPAC Name2-[3-[[4-[6-[3-(3-aminopropoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]methylamino]propyl]guanidine
SMILESC=C1N=c2[nH]c(-c3cccc(OCCCN)c3)cc2=CN1c1ccc(CNCCCN=C(N)N)c(F)c1
InChIInChI=1S/C27H33FN8O/c1-18-34-26-21(14-25(35-26)19-5-2-6-23(13-19)37-12-3-9-29)17-36(18)22-8-7-20(24(28)15-22)16-32-10-4-11-33-27(30)31/h2,5-8,13-15,17,32H,1,3-4,9-12,16,29H2,(H,34,35)(H4,30,31,33)
InChIKeyUPTWXAIIOCIHRR-UHFFFAOYSA-N
XLogP1.65
TPSA143.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[3-(3-aminopropoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[6-[3-(3-aminopropoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]methylamino]propyl]guanidine (CID 66581401) is 2-[3-[[4-[6-[3-(3-aminopropoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-[6-[3-(3-aminopropoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[6-[3-(3-aminopropoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]methylamino]propyl]guanidine is C=C1N=c2[nH]c(-c3cccc(OCCCN)c3)cc2=CN1c1ccc(CNCCCN=C(N)N)c(F)c1.
What is the InChIKey of 2-[3-[[4-[6-[3-(3-aminopropoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]methylamino]propyl]guanidine?
The InChIKey is UPTWXAIIOCIHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8O/c1-18-34-26-21(14-25(35-26)19-5-2-6-23(13-19)37-12-3-9-29)17-36(18)22-8-7-20(24(28)15-22)16-32-10-4-11-33-27(30)31/h2,5-8,13-15,17,32H,1,3-4,9-12,16,29H2,(H,34,35)(H4,30,31,33).
What are the key properties of 2-[3-[[4-[6-[3-(3-aminopropoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]methylamino]propyl]guanidine?
2-[3-[[4-[6-[3-(3-aminopropoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]methylamino]propyl]guanidine has a molecular weight of 504.61 g/mol, XLogP of 1.65, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[6-[3-(3-aminopropoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 66581401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).