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

C21H28FN7O — CID 70646177

IUPAC2-[(2S)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNC[C@H](F)CN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C21H28FN7O/c1-21(2,3)17-8-14-12-29(20(30)28-18(14)27-17)16-6-4-13(5-7-16)9-25-10-15(22)11-26-19(23)24/h4-8,12,15,25H,9-11H2,1-3H3,(H4,23,24,26)(H,27,28,30)/t15-/m0/s1
InChIKeyIBWNXRFSLOWGTM-HNNXBMFYSA-N
MW413.50 g/mol
LogP1.71
Rot. Bonds7

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

2-[(2S)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine (PubChem CID 70646177) has the molecular formula C21H28FN7O and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[(2S)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine.

Molecular Properties

Compound Name2-[(2S)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine
PubChem CID70646177
Molecular FormulaC21H28FN7O
Molecular Weight413.50 g/mol
Exact Mass413.23
IUPAC Name2-[(2S)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNC[C@H](F)CN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C21H28FN7O/c1-21(2,3)17-8-14-12-29(20(30)28-18(14)27-17)16-6-4-13(5-7-16)9-25-10-15(22)11-26-19(23)24/h4-8,12,15,25H,9-11H2,1-3H3,(H4,23,24,26)(H,27,28,30)/t15-/m0/s1
InChIKeyIBWNXRFSLOWGTM-HNNXBMFYSA-N
XLogP1.71
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.71
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-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine?
The IUPAC name of 2-[(2S)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine (CID 70646177) is 2-[(2S)-3-[[4-(6-tert-butyl-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-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine?
The canonical SMILES for 2-[(2S)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine is CC(C)(C)c1cc2cn(-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-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine?
The InChIKey is IBWNXRFSLOWGTM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28FN7O/c1-21(2,3)17-8-14-12-29(20(30)28-18(14)27-17)16-6-4-13(5-7-16)9-25-10-15(22)11-26-19(23)24/h4-8,12,15,25H,9-11H2,1-3H3,(H4,23,24,26)(H,27,28,30)/t15-/m0/s1.
What are the key properties of 2-[(2S)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine?
2-[(2S)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine has a molecular weight of 413.50 g/mol, XLogP of 1.71, 7 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-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine is sourced from PubChem (CID 70646177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).