2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine

C22H28F3N7O — CID 70645890

IUPAC2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(-c3ccc(C(NCCCN=C(N)N)C(F)(F)F)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C22H28F3N7O/c1-21(2,3)16-11-14-12-32(20(33)31-18(14)30-16)15-7-5-13(6-8-15)17(22(23,24)25)28-9-4-10-29-19(26)27/h5-8,11-12,17,28H,4,9-10H2,1-3H3,(H4,26,27,29)(H,30,31,33)
InChIKeyBCENSMJWIWHPEO-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.87
Rot. Bonds7

About 2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine

2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine (PubChem CID 70645890) has the molecular formula C22H28F3N7O and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine
PubChem CID70645890
Molecular FormulaC22H28F3N7O
Molecular Weight463.51 g/mol
Exact Mass463.23
IUPAC Name2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(-c3ccc(C(NCCCN=C(N)N)C(F)(F)F)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C22H28F3N7O/c1-21(2,3)16-11-14-12-32(20(33)31-18(14)30-16)15-7-5-13(6-8-15)17(22(23,24)25)28-9-4-10-29-19(26)27/h5-8,11-12,17,28H,4,9-10H2,1-3H3,(H4,26,27,29)(H,30,31,33)
InChIKeyBCENSMJWIWHPEO-UHFFFAOYSA-N
XLogP2.87
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.87
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-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine (CID 70645890) is 2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine is CC(C)(C)c1cc2cn(-c3ccc(C(NCCCN=C(N)N)C(F)(F)F)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine?
The InChIKey is BCENSMJWIWHPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N7O/c1-21(2,3)16-11-14-12-32(20(33)31-18(14)30-16)15-7-5-13(6-8-15)17(22(23,24)25)28-9-4-10-29-19(26)27/h5-8,11-12,17,28H,4,9-10H2,1-3H3,(H4,26,27,29)(H,30,31,33).
What are the key properties of 2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine?
2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine has a molecular weight of 463.51 g/mol, XLogP of 2.87, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine is sourced from PubChem (CID 70645890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).