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1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]propan-2-one

C33H34F3N5O3 — CID 159519206

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]propan-2-one
SMILESCOc1ccc(CNc2cc(Oc3ccc(CC(=O)Cc4ccc(CN5CCNCC5)c(C(F)(F)F)c4)cc3)ncn2)cc1
InChIInChI=1S/C33H34F3N5O3/c1-43-28-8-5-24(6-9-28)20-38-31-19-32(40-22-39-31)44-29-10-3-23(4-11-29)16-27(42)17-25-2-7-26(30(18-25)33(34,35)36)21-41-14-12-37-13-15-41/h2-11,18-19,22,37H,12-17,20-21H2,1H3,(H,38,39,40)
InChIKeyMBPAVFCDRARCEH-UHFFFAOYSA-N
MW605.66 g/mol
LogP5.67
Rot. Bonds12

About 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]propan-2-one

1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 159519206) has the molecular formula C33H34F3N5O3 and a molecular weight of 605.66 g/mol. Its IUPAC name is 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID159519206
Molecular FormulaC33H34F3N5O3
Molecular Weight605.66 g/mol
Exact Mass605.26
IUPAC Name1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]propan-2-one
SMILESCOc1ccc(CNc2cc(Oc3ccc(CC(=O)Cc4ccc(CN5CCNCC5)c(C(F)(F)F)c4)cc3)ncn2)cc1
InChIInChI=1S/C33H34F3N5O3/c1-43-28-8-5-24(6-9-28)20-38-31-19-32(40-22-39-31)44-29-10-3-23(4-11-29)16-27(42)17-25-2-7-26(30(18-25)33(34,35)36)21-41-14-12-37-13-15-41/h2-11,18-19,22,37H,12-17,20-21H2,1H3,(H,38,39,40)
InChIKeyMBPAVFCDRARCEH-UHFFFAOYSA-N
XLogP5.67
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.66
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]propan-2-one (CID 159519206) is 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]propan-2-one is COc1ccc(CNc2cc(Oc3ccc(CC(=O)Cc4ccc(CN5CCNCC5)c(C(F)(F)F)c4)cc3)ncn2)cc1.
What is the InChIKey of 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is MBPAVFCDRARCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O3/c1-43-28-8-5-24(6-9-28)20-38-31-19-32(40-22-39-31)44-29-10-3-23(4-11-29)16-27(42)17-25-2-7-26(30(18-25)33(34,35)36)21-41-14-12-37-13-15-41/h2-11,18-19,22,37H,12-17,20-21H2,1H3,(H,38,39,40).
What are the key properties of 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]propan-2-one?
1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 605.66 g/mol, XLogP of 5.67, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 159519206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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