2-[3-[[4-[6-[3-[(3R)-3-aminobutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

C28H33F3N8O — CID 71475605

IUPAC2-[3-[[4-[6-[3-[(3R)-3-aminobutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESC[C@@H](N)CCc1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H33F3N8O/c1-17(32)3-4-19-11-20(13-22(12-19)28(29,30)31)24-14-21-16-39(27(40)38-25(21)37-24)23-7-5-18(6-8-23)15-35-9-2-10-36-26(33)34/h5-8,11-14,16-17,35H,2-4,9-10,15,32H2,1H3,(H4,33,34,36)(H,37,38,40)/t17-/m1/s1
InChIKeyDAOKPZCIWVDGRD-QGZVFWFLSA-N
MW554.62 g/mol
LogP3.43
Rot. Bonds11

About 2-[3-[[4-[6-[3-[(3R)-3-aminobutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

2-[3-[[4-[6-[3-[(3R)-3-aminobutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 71475605) has the molecular formula C28H33F3N8O and a molecular weight of 554.62 g/mol. Its IUPAC name is 2-[3-[[4-[6-[3-[(3R)-3-aminobutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[6-[3-[(3R)-3-aminobutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
PubChem CID71475605
Molecular FormulaC28H33F3N8O
Molecular Weight554.62 g/mol
Exact Mass554.27
IUPAC Name2-[3-[[4-[6-[3-[(3R)-3-aminobutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESC[C@@H](N)CCc1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H33F3N8O/c1-17(32)3-4-19-11-20(13-22(12-19)28(29,30)31)24-14-21-16-39(27(40)38-25(21)37-24)23-7-5-18(6-8-23)15-35-9-2-10-36-26(33)34/h5-8,11-14,16-17,35H,2-4,9-10,15,32H2,1H3,(H4,33,34,36)(H,37,38,40)/t17-/m1/s1
InChIKeyDAOKPZCIWVDGRD-QGZVFWFLSA-N
XLogP3.43
TPSA153.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[[4-[6-[3-[(3R)-3-aminobutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[6-[3-[(3R)-3-aminobutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 71475605) is 2-[3-[[4-[6-[3-[(3R)-3-aminobutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-[6-[3-[(3R)-3-aminobutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[6-[3-[(3R)-3-aminobutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is C[C@@H](N)CCc1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[[4-[6-[3-[(3R)-3-aminobutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The InChIKey is DAOKPZCIWVDGRD-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H33F3N8O/c1-17(32)3-4-19-11-20(13-22(12-19)28(29,30)31)24-14-21-16-39(27(40)38-25(21)37-24)23-7-5-18(6-8-23)15-35-9-2-10-36-26(33)34/h5-8,11-14,16-17,35H,2-4,9-10,15,32H2,1H3,(H4,33,34,36)(H,37,38,40)/t17-/m1/s1.
What are the key properties of 2-[3-[[4-[6-[3-[(3R)-3-aminobutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
2-[3-[[4-[6-[3-[(3R)-3-aminobutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 554.62 g/mol, XLogP of 3.43, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[6-[3-[(3R)-3-aminobutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 71475605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).