7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C24H23F3N8 — CID 139415535

IUPAC7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1F
InChIInChI=1S/C24H23F3N8/c1-13-29-12-35(33-13)19-8-6-15(10-17(19)27)30-23-31-21(28-4)20-22(32-23)34(11-24(20,2)3)18-7-5-14(25)9-16(18)26/h5-10,12H,11H2,1-4H3,(H2,28,30,31,32)
InChIKeyKYESVJIRUQPQIX-UHFFFAOYSA-N
MW480.50 g/mol
LogP5.00
Rot. Bonds5

About 7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 139415535) has the molecular formula C24H23F3N8 and a molecular weight of 480.50 g/mol. Its IUPAC name is 7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID139415535
Molecular FormulaC24H23F3N8
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC Name7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1F
InChIInChI=1S/C24H23F3N8/c1-13-29-12-35(33-13)19-8-6-15(10-17(19)27)30-23-31-21(28-4)20-22(32-23)34(11-24(20,2)3)18-7-5-14(25)9-16(18)26/h5-10,12H,11H2,1-4H3,(H2,28,30,31,32)
InChIKeyKYESVJIRUQPQIX-UHFFFAOYSA-N
XLogP5.00
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-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 7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 139415535) is 7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1F.
What is the InChIKey of 7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is KYESVJIRUQPQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8/c1-13-29-12-35(33-13)19-8-6-15(10-17(19)27)30-23-31-21(28-4)20-22(32-23)34(11-24(20,2)3)18-7-5-14(25)9-16(18)26/h5-10,12H,11H2,1-4H3,(H2,28,30,31,32).
What are the key properties of 7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 480.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 139415535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).