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

C29H35F3N8O — CID 66582059

IUPAC2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESC=C1N=c2[nH]c(-c3cc(CCCCN)cc(OC(F)(F)F)c3)cc2=CN1c1ccc(CNCCCN=C(N)N)cc1
InChIInChI=1S/C29H35F3N8O/c1-19-38-27-23(18-40(19)24-8-6-20(7-9-24)17-36-11-4-12-37-28(34)35)16-26(39-27)22-13-21(5-2-3-10-33)14-25(15-22)41-29(30,31)32/h6-9,13-16,18,36H,1-5,10-12,17,33H2,(H,38,39)(H4,34,35,37)
InChIKeyHAKUJVQNWIFXOL-UHFFFAOYSA-N
MW568.65 g/mol
LogP2.96
Rot. Bonds13

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

2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 66582059) has the molecular formula C29H35F3N8O and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
PubChem CID66582059
Molecular FormulaC29H35F3N8O
Molecular Weight568.65 g/mol
Exact Mass568.29
IUPAC Name2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESC=C1N=c2[nH]c(-c3cc(CCCCN)cc(OC(F)(F)F)c3)cc2=CN1c1ccc(CNCCCN=C(N)N)cc1
InChIInChI=1S/C29H35F3N8O/c1-19-38-27-23(18-40(19)24-8-6-20(7-9-24)17-36-11-4-12-37-28(34)35)16-26(39-27)22-13-21(5-2-3-10-33)14-25(15-22)41-29(30,31)32/h6-9,13-16,18,36H,1-5,10-12,17,33H2,(H,38,39)(H4,34,35,37)
InChIKeyHAKUJVQNWIFXOL-UHFFFAOYSA-N
XLogP2.96
TPSA143.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 52.96
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-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 66582059) is 2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is C=C1N=c2[nH]c(-c3cc(CCCCN)cc(OC(F)(F)F)c3)cc2=CN1c1ccc(CNCCCN=C(N)N)cc1.
What is the InChIKey of 2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The InChIKey is HAKUJVQNWIFXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N8O/c1-19-38-27-23(18-40(19)24-8-6-20(7-9-24)17-36-11-4-12-37-28(34)35)16-26(39-27)22-13-21(5-2-3-10-33)14-25(15-22)41-29(30,31)32/h6-9,13-16,18,36H,1-5,10-12,17,33H2,(H,38,39)(H4,34,35,37).
What are the key properties of 2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 568.65 g/mol, XLogP of 2.96, 13 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-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 66582059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).