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

C19H24FN7O — CID 70653765

IUPAC2-[(2S)-3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine
SMILESCCc1cc2cn(-c3ccc(CNC[C@H](F)CN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C19H24FN7O/c1-2-15-7-13-11-27(19(28)26-17(13)25-15)16-5-3-12(4-6-16)8-23-9-14(20)10-24-18(21)22/h3-7,11,14,23H,2,8-10H2,1H3,(H4,21,22,24)(H,25,26,28)/t14-/m0/s1
InChIKeyZHPHAWAGRHRBOM-AWEZNQCLSA-N
MW385.45 g/mol
LogP0.98
Rot. Bonds8

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

2-[(2S)-3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine (PubChem CID 70653765) has the molecular formula C19H24FN7O and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[(2S)-3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine.

Molecular Properties

Compound Name2-[(2S)-3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine
PubChem CID70653765
Molecular FormulaC19H24FN7O
Molecular Weight385.45 g/mol
Exact Mass385.20
IUPAC Name2-[(2S)-3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine
SMILESCCc1cc2cn(-c3ccc(CNC[C@H](F)CN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C19H24FN7O/c1-2-15-7-13-11-27(19(28)26-17(13)25-15)16-5-3-12(4-6-16)8-23-9-14(20)10-24-18(21)22/h3-7,11,14,23H,2,8-10H2,1H3,(H4,21,22,24)(H,25,26,28)/t14-/m0/s1
InChIKeyZHPHAWAGRHRBOM-AWEZNQCLSA-N
XLogP0.98
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 ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(2S)-3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine?
The IUPAC name of 2-[(2S)-3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine (CID 70653765) is 2-[(2S)-3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine.
What is the SMILES notation for 2-[(2S)-3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine?
The canonical SMILES for 2-[(2S)-3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine is CCc1cc2cn(-c3ccc(CNC[C@H](F)CN=C(N)N)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 2-[(2S)-3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine?
The InChIKey is ZHPHAWAGRHRBOM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24FN7O/c1-2-15-7-13-11-27(19(28)26-17(13)25-15)16-5-3-12(4-6-16)8-23-9-14(20)10-24-18(21)22/h3-7,11,14,23H,2,8-10H2,1H3,(H4,21,22,24)(H,25,26,28)/t14-/m0/s1.
What are the key properties of 2-[(2S)-3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine?
2-[(2S)-3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine has a molecular weight of 385.45 g/mol, XLogP of 0.98, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine is sourced from PubChem (CID 70653765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).