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

C20H25F2N7O — CID 70653767

IUPAC2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2-difluoroethyl]amino]propyl]guanidine
SMILESCCc1cc2cn(-c3ccc(C(NCCCN=C(N)N)C(F)F)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C20H25F2N7O/c1-2-14-10-13-11-29(20(30)28-18(13)27-14)15-6-4-12(5-7-15)16(17(21)22)25-8-3-9-26-19(23)24/h4-7,10-11,16-17,25H,2-3,8-9H2,1H3,(H4,23,24,26)(H,27,28,30)
InChIKeyPOQYYIIFBNMJIG-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.84
Rot. Bonds9

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

2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2-difluoroethyl]amino]propyl]guanidine (PubChem CID 70653767) has the molecular formula C20H25F2N7O and a molecular weight of 417.46 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-difluoroethyl]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-difluoroethyl]amino]propyl]guanidine
PubChem CID70653767
Molecular FormulaC20H25F2N7O
Molecular Weight417.46 g/mol
Exact Mass417.21
IUPAC Name2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2-difluoroethyl]amino]propyl]guanidine
SMILESCCc1cc2cn(-c3ccc(C(NCCCN=C(N)N)C(F)F)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C20H25F2N7O/c1-2-14-10-13-11-29(20(30)28-18(13)27-14)15-6-4-12(5-7-15)16(17(21)22)25-8-3-9-26-19(23)24/h4-7,10-11,16-17,25H,2-3,8-9H2,1H3,(H4,23,24,26)(H,27,28,30)
InChIKeyPOQYYIIFBNMJIG-UHFFFAOYSA-N
XLogP1.84
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.84
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-difluoroethyl]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-difluoroethyl]amino]propyl]guanidine (CID 70653767) is 2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2-difluoroethyl]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-difluoroethyl]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-difluoroethyl]amino]propyl]guanidine is CCc1cc2cn(-c3ccc(C(NCCCN=C(N)N)C(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-difluoroethyl]amino]propyl]guanidine?
The InChIKey is POQYYIIFBNMJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N7O/c1-2-14-10-13-11-29(20(30)28-18(13)27-14)15-6-4-12(5-7-15)16(17(21)22)25-8-3-9-26-19(23)24/h4-7,10-11,16-17,25H,2-3,8-9H2,1H3,(H4,23,24,26)(H,27,28,30).
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-difluoroethyl]amino]propyl]guanidine?
2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2-difluoroethyl]amino]propyl]guanidine has a molecular weight of 417.46 g/mol, XLogP of 1.84, 9 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-difluoroethyl]amino]propyl]guanidine is sourced from PubChem (CID 70653767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).