N-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine

C25H21F2N5O — CID 156760066

IUPACN-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine
SMILESCc1cc(F)c(F)c2c1cc(C)n2CCNc1cc(-c2ccc(-c3ccno3)cc2)ncn1
InChIInChI=1S/C25H21F2N5O/c1-15-11-20(26)24(27)25-19(15)12-16(2)32(25)10-9-28-23-13-21(29-14-30-23)17-3-5-18(6-4-17)22-7-8-31-33-22/h3-8,11-14H,9-10H2,1-2H3,(H,28,29,30)
InChIKeyDTFGUGGKAGKCDP-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.76
Rot. Bonds6

About N-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine

N-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine (PubChem CID 156760066) has the molecular formula C25H21F2N5O and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine
PubChem CID156760066
Molecular FormulaC25H21F2N5O
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC NameN-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine
SMILESCc1cc(F)c(F)c2c1cc(C)n2CCNc1cc(-c2ccc(-c3ccno3)cc2)ncn1
InChIInChI=1S/C25H21F2N5O/c1-15-11-20(26)24(27)25-19(15)12-16(2)32(25)10-9-28-23-13-21(29-14-30-23)17-3-5-18(6-4-17)22-7-8-31-33-22/h3-8,11-14H,9-10H2,1-2H3,(H,28,29,30)
InChIKeyDTFGUGGKAGKCDP-UHFFFAOYSA-N
XLogP5.76
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine (CID 156760066) is N-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine is Cc1cc(F)c(F)c2c1cc(C)n2CCNc1cc(-c2ccc(-c3ccno3)cc2)ncn1.
What is the InChIKey of N-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine?
The InChIKey is DTFGUGGKAGKCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O/c1-15-11-20(26)24(27)25-19(15)12-16(2)32(25)10-9-28-23-13-21(29-14-30-23)17-3-5-18(6-4-17)22-7-8-31-33-22/h3-8,11-14H,9-10H2,1-2H3,(H,28,29,30).
What are the key properties of N-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine?
N-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine has a molecular weight of 445.47 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 156760066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).