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

C20H24F3N7O — CID 70653550

IUPAC2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine
SMILESCCc1cc2cn(-c3ccc(CNC(CCN=C(N)N)C(F)(F)F)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C20H24F3N7O/c1-2-14-9-13-11-30(19(31)29-17(13)28-14)15-5-3-12(4-6-15)10-27-16(20(21,22)23)7-8-26-18(24)25/h3-6,9,11,16,27H,2,7-8,10H2,1H3,(H4,24,25,26)(H,28,29,31)
InChIKeyINDADKMGQHLZOG-UHFFFAOYSA-N
MW435.45 g/mol
LogP1.96
Rot. Bonds8

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

2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine (PubChem CID 70653550) has the molecular formula C20H24F3N7O and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine
PubChem CID70653550
Molecular FormulaC20H24F3N7O
Molecular Weight435.45 g/mol
Exact Mass435.20
IUPAC Name2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine
SMILESCCc1cc2cn(-c3ccc(CNC(CCN=C(N)N)C(F)(F)F)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C20H24F3N7O/c1-2-14-9-13-11-30(19(31)29-17(13)28-14)15-5-3-12(4-6-15)10-27-16(20(21,22)23)7-8-26-18(24)25/h3-6,9,11,16,27H,2,7-8,10H2,1H3,(H4,24,25,26)(H,28,29,31)
InChIKeyINDADKMGQHLZOG-UHFFFAOYSA-N
XLogP1.96
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 51.96
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-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine?
The IUPAC name of 2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine (CID 70653550) is 2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine.
What is the SMILES notation for 2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine?
The canonical SMILES for 2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine is CCc1cc2cn(-c3ccc(CNC(CCN=C(N)N)C(F)(F)F)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine?
The InChIKey is INDADKMGQHLZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7O/c1-2-14-9-13-11-30(19(31)29-17(13)28-14)15-5-3-12(4-6-15)10-27-16(20(21,22)23)7-8-26-18(24)25/h3-6,9,11,16,27H,2,7-8,10H2,1H3,(H4,24,25,26)(H,28,29,31).
What are the key properties of 2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine?
2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine has a molecular weight of 435.45 g/mol, XLogP of 1.96, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine is sourced from PubChem (CID 70653550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).