3-N-[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]-4-methoxy-6-(2-morpholin-4-ylethoxy)benzene-1,3-diamine

C26H28F2N6O3 — CID 118913040

IUPAC3-N-[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]-4-methoxy-6-(2-morpholin-4-ylethoxy)benzene-1,3-diamine
SMILESCOc1cc(OCCN2CCOCC2)c(N)cc1Nc1nccc(-c2cn(C(F)F)c3ccccc23)n1
InChIInChI=1S/C26H28F2N6O3/c1-35-24-15-23(37-13-10-33-8-11-36-12-9-33)19(29)14-21(24)32-26-30-7-6-20(31-26)18-16-34(25(27)28)22-5-3-2-4-17(18)22/h2-7,14-16,25H,8-13,29H2,1H3,(H,30,31,32)
InChIKeyXLVDBINNEAWCNV-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.54
Rot. Bonds9

About 3-N-[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]-4-methoxy-6-(2-morpholin-4-ylethoxy)benzene-1,3-diamine

3-N-[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]-4-methoxy-6-(2-morpholin-4-ylethoxy)benzene-1,3-diamine (PubChem CID 118913040) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.55 g/mol. Its IUPAC name is 3-N-[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]-4-methoxy-6-(2-morpholin-4-ylethoxy)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]-4-methoxy-6-(2-morpholin-4-ylethoxy)benzene-1,3-diamine
PubChem CID118913040
Molecular FormulaC26H28F2N6O3
Molecular Weight510.55 g/mol
Exact Mass510.22
IUPAC Name3-N-[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]-4-methoxy-6-(2-morpholin-4-ylethoxy)benzene-1,3-diamine
SMILESCOc1cc(OCCN2CCOCC2)c(N)cc1Nc1nccc(-c2cn(C(F)F)c3ccccc23)n1
InChIInChI=1S/C26H28F2N6O3/c1-35-24-15-23(37-13-10-33-8-11-36-12-9-33)19(29)14-21(24)32-26-30-7-6-20(31-26)18-16-34(25(27)28)22-5-3-2-4-17(18)22/h2-7,14-16,25H,8-13,29H2,1H3,(H,30,31,32)
InChIKeyXLVDBINNEAWCNV-UHFFFAOYSA-N
XLogP4.54
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]-4-methoxy-6-(2-morpholin-4-ylethoxy)benzene-1,3-diamine?
The IUPAC name of 3-N-[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]-4-methoxy-6-(2-morpholin-4-ylethoxy)benzene-1,3-diamine (CID 118913040) is 3-N-[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]-4-methoxy-6-(2-morpholin-4-ylethoxy)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]-4-methoxy-6-(2-morpholin-4-ylethoxy)benzene-1,3-diamine?
The canonical SMILES for 3-N-[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]-4-methoxy-6-(2-morpholin-4-ylethoxy)benzene-1,3-diamine is COc1cc(OCCN2CCOCC2)c(N)cc1Nc1nccc(-c2cn(C(F)F)c3ccccc23)n1.
What is the InChIKey of 3-N-[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]-4-methoxy-6-(2-morpholin-4-ylethoxy)benzene-1,3-diamine?
The InChIKey is XLVDBINNEAWCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3/c1-35-24-15-23(37-13-10-33-8-11-36-12-9-33)19(29)14-21(24)32-26-30-7-6-20(31-26)18-16-34(25(27)28)22-5-3-2-4-17(18)22/h2-7,14-16,25H,8-13,29H2,1H3,(H,30,31,32).
What are the key properties of 3-N-[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]-4-methoxy-6-(2-morpholin-4-ylethoxy)benzene-1,3-diamine?
3-N-[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]-4-methoxy-6-(2-morpholin-4-ylethoxy)benzene-1,3-diamine has a molecular weight of 510.55 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]-4-methoxy-6-(2-morpholin-4-ylethoxy)benzene-1,3-diamine is sourced from PubChem (CID 118913040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).