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

C19H23F2N7O — CID 90212784

IUPAC2-[3-[[2,2-difluoro-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)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C19H23F2N7O/c1-11-9-13-10-28(19(29)27-17(13)26-11)14-5-3-12(4-6-14)15(16(20)21)24-7-2-8-25-18(22)23/h3-6,9-10,15-16,24H,2,7-8H2,1H3,(H4,22,23,25)(H,26,27,29)
InChIKeyMYZNUSBIPFQPNB-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.58
Rot. Bonds8

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

2-[3-[[2,2-difluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine (PubChem CID 90212784) has the molecular formula C19H23F2N7O and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[3-[[2,2-difluoro-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-difluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
PubChem CID90212784
Molecular FormulaC19H23F2N7O
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC Name2-[3-[[2,2-difluoro-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)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C19H23F2N7O/c1-11-9-13-10-28(19(29)27-17(13)26-11)14-5-3-12(4-6-14)15(16(20)21)24-7-2-8-25-18(22)23/h3-6,9-10,15-16,24H,2,7-8H2,1H3,(H4,22,23,25)(H,26,27,29)
InChIKeyMYZNUSBIPFQPNB-UHFFFAOYSA-N
XLogP1.58
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.58
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-difluoro-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-difluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine (CID 90212784) is 2-[3-[[2,2-difluoro-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-difluoro-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-difluoro-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)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 2-[3-[[2,2-difluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine?
The InChIKey is MYZNUSBIPFQPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N7O/c1-11-9-13-10-28(19(29)27-17(13)26-11)14-5-3-12(4-6-14)15(16(20)21)24-7-2-8-25-18(22)23/h3-6,9-10,15-16,24H,2,7-8H2,1H3,(H4,22,23,25)(H,26,27,29).
What are the key properties of 2-[3-[[2,2-difluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine?
2-[3-[[2,2-difluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 403.44 g/mol, XLogP of 1.58, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2,2-difluoro-1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 90212784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).