N-(4-fluorobutyl)-2,5,6-trimethyl-N-propyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C25H35FN4 — CID 10251024

IUPACN-(4-fluorobutyl)-2,5,6-trimethyl-N-propyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCN(CCCCF)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C
InChIInChI=1S/C25H35FN4/c1-8-12-29(13-10-9-11-26)24-22-19(5)20(6)30(25(22)28-21(7)27-24)23-17(3)14-16(2)15-18(23)4/h14-15H,8-13H2,1-7H3
InChIKeyIRWQUUQULAEHOB-UHFFFAOYSA-N
MW410.58 g/mol
LogP6.24
Rot. Bonds8

About N-(4-fluorobutyl)-2,5,6-trimethyl-N-propyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

N-(4-fluorobutyl)-2,5,6-trimethyl-N-propyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 10251024) has the molecular formula C25H35FN4 and a molecular weight of 410.58 g/mol. Its IUPAC name is N-(4-fluorobutyl)-2,5,6-trimethyl-N-propyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-fluorobutyl)-2,5,6-trimethyl-N-propyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID10251024
Molecular FormulaC25H35FN4
Molecular Weight410.58 g/mol
Exact Mass410.28
IUPAC NameN-(4-fluorobutyl)-2,5,6-trimethyl-N-propyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCN(CCCCF)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C
InChIInChI=1S/C25H35FN4/c1-8-12-29(13-10-9-11-26)24-22-19(5)20(6)30(25(22)28-21(7)27-24)23-17(3)14-16(2)15-18(23)4/h14-15H,8-13H2,1-7H3
InChIKeyIRWQUUQULAEHOB-UHFFFAOYSA-N
XLogP6.24
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorobutyl)-2,5,6-trimethyl-N-propyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(4-fluorobutyl)-2,5,6-trimethyl-N-propyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 10251024) is N-(4-fluorobutyl)-2,5,6-trimethyl-N-propyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-fluorobutyl)-2,5,6-trimethyl-N-propyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-fluorobutyl)-2,5,6-trimethyl-N-propyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is CCCN(CCCCF)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C.
What is the InChIKey of N-(4-fluorobutyl)-2,5,6-trimethyl-N-propyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is IRWQUUQULAEHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4/c1-8-12-29(13-10-9-11-26)24-22-19(5)20(6)30(25(22)28-21(7)27-24)23-17(3)14-16(2)15-18(23)4/h14-15H,8-13H2,1-7H3.
What are the key properties of N-(4-fluorobutyl)-2,5,6-trimethyl-N-propyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
N-(4-fluorobutyl)-2,5,6-trimethyl-N-propyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 410.58 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorobutyl)-2,5,6-trimethyl-N-propyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 10251024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).