5-methoxy-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C22H24F3N7O — CID 164609596

IUPAC5-methoxy-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cnc(Nc2ccc(N3CCN(C)CC3)cn2)nc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N7O/c1-31-8-10-32(11-9-31)17-6-7-19(26-13-17)29-21-27-14-18(33-2)20(30-21)28-16-5-3-4-15(12-16)22(23,24)25/h3-7,12-14H,8-11H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyCJLNZTBMZGIQQO-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.14
Rot. Bonds6

About 5-methoxy-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

5-methoxy-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 164609596) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is 5-methoxy-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methoxy-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID164609596
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name5-methoxy-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cnc(Nc2ccc(N3CCN(C)CC3)cn2)nc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N7O/c1-31-8-10-32(11-9-31)17-6-7-19(26-13-17)29-21-27-14-18(33-2)20(30-21)28-16-5-3-4-15(12-16)22(23,24)25/h3-7,12-14H,8-11H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyCJLNZTBMZGIQQO-UHFFFAOYSA-N
XLogP4.14
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-methoxy-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 164609596) is 5-methoxy-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methoxy-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-methoxy-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is COc1cnc(Nc2ccc(N3CCN(C)CC3)cn2)nc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methoxy-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is CJLNZTBMZGIQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O/c1-31-8-10-32(11-9-31)17-6-7-19(26-13-17)29-21-27-14-18(33-2)20(30-21)28-16-5-3-4-15(12-16)22(23,24)25/h3-7,12-14H,8-11H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of 5-methoxy-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-methoxy-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 459.48 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 164609596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).