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

C21H28FN7O — CID 90210330

IUPAC2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3-fluorophenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3F)c(=O)nc2[nH]1
InChIInChI=1S/C21H28FN7O/c1-21(2,3)17-10-14-12-29(20(30)28-18(14)27-17)16-6-5-13(9-15(16)22)11-25-7-4-8-26-19(23)24/h5-6,9-10,12,25H,4,7-8,11H2,1-3H3,(H4,23,24,26)(H,27,28,30)
InChIKeyLJPRPZURESJYOK-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.90
Rot. Bonds7

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

2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3-fluorophenyl]methylamino]propyl]guanidine (PubChem CID 90210330) has the molecular formula C21H28FN7O and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3-fluorophenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3-fluorophenyl]methylamino]propyl]guanidine
PubChem CID90210330
Molecular FormulaC21H28FN7O
Molecular Weight413.50 g/mol
Exact Mass413.23
IUPAC Name2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3-fluorophenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3F)c(=O)nc2[nH]1
InChIInChI=1S/C21H28FN7O/c1-21(2,3)17-10-14-12-29(20(30)28-18(14)27-17)16-6-5-13(9-15(16)22)11-25-7-4-8-26-19(23)24/h5-6,9-10,12,25H,4,7-8,11H2,1-3H3,(H4,23,24,26)(H,27,28,30)
InChIKeyLJPRPZURESJYOK-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
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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Related Compounds

(2S)-5-(3-tert-butyl-4-fluorophenyl)pentan-2-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 160930035
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-(3-tert-butylphenyl)propan-1-ol
CID 161186633
5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 160590655
N-(azetidin-3-yl)-4-tert-butylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 159310924
4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 158417814
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;N-[1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]azetidin-3-amine
CID 159754337
4-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfinyl)phenyl]butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 161199806
4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 161246378
2-[3-[[(1R)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
CID 90210287
(2R)-3-[3-tert-butyl-5-(methylsulfanylmethyl)phenoxy]-2-fluoropropan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 159487076
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;4-tert-butyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 157325174
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-[[1-(4-tert-butylphenyl)-2,2-difluoroethyl]amino]azetidine-1-carboximidamide
CID 160805909

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3-fluorophenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3-fluorophenyl]methylamino]propyl]guanidine (CID 90210330) is 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3-fluorophenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3-fluorophenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3-fluorophenyl]methylamino]propyl]guanidine is CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3F)c(=O)nc2[nH]1.
What is the InChIKey of 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3-fluorophenyl]methylamino]propyl]guanidine?
The InChIKey is LJPRPZURESJYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN7O/c1-21(2,3)17-10-14-12-29(20(30)28-18(14)27-17)16-6-5-13(9-15(16)22)11-25-7-4-8-26-19(23)24/h5-6,9-10,12,25H,4,7-8,11H2,1-3H3,(H4,23,24,26)(H,27,28,30).
What are the key properties of 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3-fluorophenyl]methylamino]propyl]guanidine?
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3-fluorophenyl]methylamino]propyl]guanidine has a molecular weight of 413.50 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3-fluorophenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 90210330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).