2-N-[4-(2,4-dimethylimidazol-1-yl)-3-fluorophenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C26H27F2N7 — CID 139415543

IUPAC2-N-[4-(2,4-dimethylimidazol-1-yl)-3-fluorophenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-n3cc(C)nc3C)c(F)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1
InChIInChI=1S/C26H27F2N7/c1-15-13-34(16(2)30-15)21-11-8-18(12-20(21)28)31-25-32-23(29-5)22-24(33-25)35(14-26(22,3)4)19-9-6-17(27)7-10-19/h6-13H,14H2,1-5H3,(H2,29,31,32,33)
InChIKeyIKJZUNNQQQRVRP-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.77
Rot. Bonds5

About 2-N-[4-(2,4-dimethylimidazol-1-yl)-3-fluorophenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[4-(2,4-dimethylimidazol-1-yl)-3-fluorophenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 139415543) has the molecular formula C26H27F2N7 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-N-[4-(2,4-dimethylimidazol-1-yl)-3-fluorophenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(2,4-dimethylimidazol-1-yl)-3-fluorophenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID139415543
Molecular FormulaC26H27F2N7
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name2-N-[4-(2,4-dimethylimidazol-1-yl)-3-fluorophenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-n3cc(C)nc3C)c(F)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1
InChIInChI=1S/C26H27F2N7/c1-15-13-34(16(2)30-15)21-11-8-18(12-20(21)28)31-25-32-23(29-5)22-24(33-25)35(14-26(22,3)4)19-9-6-17(27)7-10-19/h6-13H,14H2,1-5H3,(H2,29,31,32,33)
InChIKeyIKJZUNNQQQRVRP-UHFFFAOYSA-N
XLogP5.77
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[4-(2,4-dimethylimidazol-1-yl)-3-fluorophenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(2,4-dimethylimidazol-1-yl)-3-fluorophenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(2,4-dimethylimidazol-1-yl)-3-fluorophenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 139415543) is 2-N-[4-(2,4-dimethylimidazol-1-yl)-3-fluorophenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(2,4-dimethylimidazol-1-yl)-3-fluorophenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(2,4-dimethylimidazol-1-yl)-3-fluorophenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(-n3cc(C)nc3C)c(F)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1.
What is the InChIKey of 2-N-[4-(2,4-dimethylimidazol-1-yl)-3-fluorophenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is IKJZUNNQQQRVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7/c1-15-13-34(16(2)30-15)21-11-8-18(12-20(21)28)31-25-32-23(29-5)22-24(33-25)35(14-26(22,3)4)19-9-6-17(27)7-10-19/h6-13H,14H2,1-5H3,(H2,29,31,32,33).
What are the key properties of 2-N-[4-(2,4-dimethylimidazol-1-yl)-3-fluorophenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[4-(2,4-dimethylimidazol-1-yl)-3-fluorophenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 475.55 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(2,4-dimethylimidazol-1-yl)-3-fluorophenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 139415543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).