2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C28H27F3N8O — CID 161390049

IUPAC2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCN1CCN(c2ncccc2-c2ncc3c(n2)N(Cc2ccc(-c4nc(C(F)(F)F)cn4C)cc2)C(=O)C3)CC1
InChIInChI=1S/C28H27F3N8O/c1-36-10-12-38(13-11-36)27-21(4-3-9-32-27)24-33-15-20-14-23(40)39(26(20)35-24)16-18-5-7-19(8-6-18)25-34-22(17-37(25)2)28(29,30)31/h3-9,15,17H,10-14,16H2,1-2H3
InChIKeyIPLAFXVABRLVSX-UHFFFAOYSA-N
MW548.57 g/mol
LogP3.80
Rot. Bonds5

About 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 161390049) has the molecular formula C28H27F3N8O and a molecular weight of 548.57 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID161390049
Molecular FormulaC28H27F3N8O
Molecular Weight548.57 g/mol
Exact Mass548.23
IUPAC Name2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCN1CCN(c2ncccc2-c2ncc3c(n2)N(Cc2ccc(-c4nc(C(F)(F)F)cn4C)cc2)C(=O)C3)CC1
InChIInChI=1S/C28H27F3N8O/c1-36-10-12-38(13-11-36)27-21(4-3-9-32-27)24-33-15-20-14-23(40)39(26(20)35-24)16-18-5-7-19(8-6-18)25-34-22(17-37(25)2)28(29,30)31/h3-9,15,17H,10-14,16H2,1-2H3
InChIKeyIPLAFXVABRLVSX-UHFFFAOYSA-N
XLogP3.80
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 161390049) is 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CN1CCN(c2ncccc2-c2ncc3c(n2)N(Cc2ccc(-c4nc(C(F)(F)F)cn4C)cc2)C(=O)C3)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is IPLAFXVABRLVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O/c1-36-10-12-38(13-11-36)27-21(4-3-9-32-27)24-33-15-20-14-23(40)39(26(20)35-24)16-18-5-7-19(8-6-18)25-34-22(17-37(25)2)28(29,30)31/h3-9,15,17H,10-14,16H2,1-2H3.
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 548.57 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 161390049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).