[4-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C24H25F3N6O — CID 117082938

IUPAC[4-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cc(NCc4cccc(C(F)(F)F)c4)nc(N)n3)cc2)CC1
InChIInChI=1S/C24H25F3N6O/c1-32-9-11-33(12-10-32)22(34)18-7-5-17(6-8-18)20-14-21(31-23(28)30-20)29-15-16-3-2-4-19(13-16)24(25,26)27/h2-8,13-14H,9-12,15H2,1H3,(H3,28,29,30,31)
InChIKeyUYGHFKQWVVGQKE-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.74
Rot. Bonds5

About [4-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 117082938) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is [4-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID117082938
Molecular FormulaC24H25F3N6O
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name[4-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cc(NCc4cccc(C(F)(F)F)c4)nc(N)n3)cc2)CC1
InChIInChI=1S/C24H25F3N6O/c1-32-9-11-33(12-10-32)22(34)18-7-5-17(6-8-18)20-14-21(31-23(28)30-20)29-15-16-3-2-4-19(13-16)24(25,26)27/h2-8,13-14H,9-12,15H2,1H3,(H3,28,29,30,31)
InChIKeyUYGHFKQWVVGQKE-UHFFFAOYSA-N
XLogP3.74
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 117082938) is [4-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3cc(NCc4cccc(C(F)(F)F)c4)nc(N)n3)cc2)CC1.
What is the InChIKey of [4-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is UYGHFKQWVVGQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O/c1-32-9-11-33(12-10-32)22(34)18-7-5-17(6-8-18)20-14-21(31-23(28)30-20)29-15-16-3-2-4-19(13-16)24(25,26)27/h2-8,13-14H,9-12,15H2,1H3,(H3,28,29,30,31).
What are the key properties of [4-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 470.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 117082938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).