2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one

C24H29F3N6O2 — CID 57479627

IUPAC2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NC(C)c3ccccc3C(F)(F)F)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C24H29F3N6O2/c1-14(2)33-13-18-20(22(33)35)29-23(32-11-9-31(10-12-32)16(4)34)30-21(18)28-15(3)17-7-5-6-8-19(17)24(25,26)27/h5-8,14-15H,9-13H2,1-4H3,(H,28,29,30)
InChIKeyKLTWITBCZKDBTE-UHFFFAOYSA-N
MW490.53 g/mol
LogP3.70
Rot. Bonds5

About 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one

2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57479627) has the molecular formula C24H29F3N6O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57479627
Molecular FormulaC24H29F3N6O2
Molecular Weight490.53 g/mol
Exact Mass490.23
IUPAC Name2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NC(C)c3ccccc3C(F)(F)F)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C24H29F3N6O2/c1-14(2)33-13-18-20(22(33)35)29-23(32-11-9-31(10-12-32)16(4)34)30-21(18)28-15(3)17-7-5-6-8-19(17)24(25,26)27/h5-8,14-15H,9-13H2,1-4H3,(H,28,29,30)
InChIKeyKLTWITBCZKDBTE-UHFFFAOYSA-N
XLogP3.70
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57479627) is 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc(NC(C)c3ccccc3C(F)(F)F)c3c(n2)C(=O)N(C(C)C)C3)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is KLTWITBCZKDBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O2/c1-14(2)33-13-18-20(22(33)35)29-23(32-11-9-31(10-12-32)16(4)34)30-21(18)28-15(3)17-7-5-6-8-19(17)24(25,26)27/h5-8,14-15H,9-13H2,1-4H3,(H,28,29,30).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 490.53 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57479627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).