N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine

C25H22FN5S — CID 156759935

IUPACN-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(-c3cscn3)cc2)ncn1
InChIInChI=1S/C25H22FN5S/c1-16-3-8-21(26)25-20(16)11-17(2)31(25)10-9-27-24-12-22(28-14-29-24)18-4-6-19(7-5-18)23-13-32-15-30-23/h3-8,11-15H,9-10H2,1-2H3,(H,27,28,29)
InChIKeyMDQQWFGMJINQGV-UHFFFAOYSA-N
MW443.55 g/mol
LogP6.09
Rot. Bonds6

About N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine

N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 156759935) has the molecular formula C25H22FN5S and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID156759935
Molecular FormulaC25H22FN5S
Molecular Weight443.55 g/mol
Exact Mass443.16
IUPAC NameN-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(-c3cscn3)cc2)ncn1
InChIInChI=1S/C25H22FN5S/c1-16-3-8-21(26)25-20(16)11-17(2)31(25)10-9-27-24-12-22(28-14-29-24)18-4-6-19(7-5-18)23-13-32-15-30-23/h3-8,11-15H,9-10H2,1-2H3,(H,27,28,29)
InChIKeyMDQQWFGMJINQGV-UHFFFAOYSA-N
XLogP6.09
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine (CID 156759935) is N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine is Cc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(-c3cscn3)cc2)ncn1.
What is the InChIKey of N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is MDQQWFGMJINQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5S/c1-16-3-8-21(26)25-20(16)11-17(2)31(25)10-9-27-24-12-22(28-14-29-24)18-4-6-19(7-5-18)23-13-32-15-30-23/h3-8,11-15H,9-10H2,1-2H3,(H,27,28,29).
What are the key properties of N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine?
N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 443.55 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-[4-(1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 156759935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).