4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine

C25H27F2N7O — CID 121280266

IUPAC4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
SMILESCN1CCN(c2cc(OC(F)F)c(Nc3nccc(-c4cn(C)c5ccccc45)n3)cc2N)CC1
InChIInChI=1S/C25H27F2N7O/c1-32-9-11-34(12-10-32)22-14-23(35-24(26)27)20(13-18(22)28)31-25-29-8-7-19(30-25)17-15-33(2)21-6-4-3-5-16(17)21/h3-8,13-15,24H,9-12,28H2,1-2H3,(H,29,30,31)
InChIKeyHGAIUIVBVKMVQL-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.31
Rot. Bonds6

About 4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine

4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine (PubChem CID 121280266) has the molecular formula C25H27F2N7O and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
PubChem CID121280266
Molecular FormulaC25H27F2N7O
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
SMILESCN1CCN(c2cc(OC(F)F)c(Nc3nccc(-c4cn(C)c5ccccc45)n3)cc2N)CC1
InChIInChI=1S/C25H27F2N7O/c1-32-9-11-34(12-10-32)22-14-23(35-24(26)27)20(13-18(22)28)31-25-29-8-7-19(30-25)17-15-33(2)21-6-4-3-5-16(17)21/h3-8,13-15,24H,9-12,28H2,1-2H3,(H,29,30,31)
InChIKeyHGAIUIVBVKMVQL-UHFFFAOYSA-N
XLogP4.31
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine?
The IUPAC name of 4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine (CID 121280266) is 4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine?
The canonical SMILES for 4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine is CN1CCN(c2cc(OC(F)F)c(Nc3nccc(-c4cn(C)c5ccccc45)n3)cc2N)CC1.
What is the InChIKey of 4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine?
The InChIKey is HGAIUIVBVKMVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O/c1-32-9-11-34(12-10-32)22-14-23(35-24(26)27)20(13-18(22)28)31-25-29-8-7-19(30-25)17-15-33(2)21-6-4-3-5-16(17)21/h3-8,13-15,24H,9-12,28H2,1-2H3,(H,29,30,31).
What are the key properties of 4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine?
4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine has a molecular weight of 479.54 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine is sourced from PubChem (CID 121280266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).