N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine

C24H20F2N6O2 — CID 135333118

IUPACN-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine
SMILESCOc1cc(F)c(F)c2c1cc(C)n2CCNc1cc(-c2ccc(-c3ncno3)cc2)ncn1
InChIInChI=1S/C24H20F2N6O2/c1-14-9-17-20(33-2)10-18(25)22(26)23(17)32(14)8-7-27-21-11-19(28-12-29-21)15-3-5-16(6-4-15)24-30-13-31-34-24/h3-6,9-13H,7-8H2,1-2H3,(H,27,28,29)
InChIKeyUYRCMANWVCNRCY-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.86
Rot. Bonds7

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

N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine (PubChem CID 135333118) has the molecular formula C24H20F2N6O2 and a molecular weight of 462.46 g/mol. Its IUPAC name is N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine
PubChem CID135333118
Molecular FormulaC24H20F2N6O2
Molecular Weight462.46 g/mol
Exact Mass462.16
IUPAC NameN-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine
SMILESCOc1cc(F)c(F)c2c1cc(C)n2CCNc1cc(-c2ccc(-c3ncno3)cc2)ncn1
InChIInChI=1S/C24H20F2N6O2/c1-14-9-17-20(33-2)10-18(25)22(26)23(17)32(14)8-7-27-21-11-19(28-12-29-21)15-3-5-16(6-4-15)24-30-13-31-34-24/h3-6,9-13H,7-8H2,1-2H3,(H,27,28,29)
InChIKeyUYRCMANWVCNRCY-UHFFFAOYSA-N
XLogP4.86
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine (CID 135333118) is N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine is COc1cc(F)c(F)c2c1cc(C)n2CCNc1cc(-c2ccc(-c3ncno3)cc2)ncn1.
What is the InChIKey of N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine?
The InChIKey is UYRCMANWVCNRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O2/c1-14-9-17-20(33-2)10-18(25)22(26)23(17)32(14)8-7-27-21-11-19(28-12-29-21)15-3-5-16(6-4-15)24-30-13-31-34-24/h3-6,9-13H,7-8H2,1-2H3,(H,27,28,29).
What are the key properties of N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine?
N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine has a molecular weight of 462.46 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 135333118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).