3-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-1-methylpyrazol-5-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

C25H31F2N7O3 — CID 122605495

IUPAC3-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-1-methylpyrazol-5-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCOc1cc(C)c(F)c(COc2cnc(Nc3cc(CCC(=O)N4CCN(C)CC4)n(C)n3)nc2)c1F
InChIInChI=1S/C25H31F2N7O3/c1-16-11-20(36-4)24(27)19(23(16)26)15-37-18-13-28-25(29-14-18)30-21-12-17(33(3)31-21)5-6-22(35)34-9-7-32(2)8-10-34/h11-14H,5-10,15H2,1-4H3,(H,28,29,30,31)
InChIKeyGMNBTNAFQYOLDV-UHFFFAOYSA-N
MW515.57 g/mol
LogP2.83
Rot. Bonds9

About 3-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-1-methylpyrazol-5-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-1-methylpyrazol-5-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 122605495) has the molecular formula C25H31F2N7O3 and a molecular weight of 515.57 g/mol. Its IUPAC name is 3-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-1-methylpyrazol-5-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-1-methylpyrazol-5-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID122605495
Molecular FormulaC25H31F2N7O3
Molecular Weight515.57 g/mol
Exact Mass515.25
IUPAC Name3-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-1-methylpyrazol-5-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCOc1cc(C)c(F)c(COc2cnc(Nc3cc(CCC(=O)N4CCN(C)CC4)n(C)n3)nc2)c1F
InChIInChI=1S/C25H31F2N7O3/c1-16-11-20(36-4)24(27)19(23(16)26)15-37-18-13-28-25(29-14-18)30-21-12-17(33(3)31-21)5-6-22(35)34-9-7-32(2)8-10-34/h11-14H,5-10,15H2,1-4H3,(H,28,29,30,31)
InChIKeyGMNBTNAFQYOLDV-UHFFFAOYSA-N
XLogP2.83
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-1-methylpyrazol-5-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-1-methylpyrazol-5-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 122605495) is 3-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-1-methylpyrazol-5-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-1-methylpyrazol-5-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-1-methylpyrazol-5-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is COc1cc(C)c(F)c(COc2cnc(Nc3cc(CCC(=O)N4CCN(C)CC4)n(C)n3)nc2)c1F.
What is the InChIKey of 3-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-1-methylpyrazol-5-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is GMNBTNAFQYOLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N7O3/c1-16-11-20(36-4)24(27)19(23(16)26)15-37-18-13-28-25(29-14-18)30-21-12-17(33(3)31-21)5-6-22(35)34-9-7-32(2)8-10-34/h11-14H,5-10,15H2,1-4H3,(H,28,29,30,31).
What are the key properties of 3-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-1-methylpyrazol-5-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-1-methylpyrazol-5-yl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 515.57 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-1-methylpyrazol-5-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 122605495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).