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

C23H27F3N6O3 — CID 57431775

IUPAC2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NCc3ccc(OC(F)(F)F)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C23H27F3N6O3/c1-14(2)32-13-18-19(21(32)34)28-22(31-10-8-30(9-11-31)15(3)33)29-20(18)27-12-16-4-6-17(7-5-16)35-23(24,25)26/h4-7,14H,8-13H2,1-3H3,(H,27,28,29)
InChIKeyRBQIGTZFCHFLHE-UHFFFAOYSA-N
MW492.50 g/mol
LogP3.02
Rot. Bonds6

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

2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57431775) has the molecular formula C23H27F3N6O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57431775
Molecular FormulaC23H27F3N6O3
Molecular Weight492.50 g/mol
Exact Mass492.21
IUPAC Name2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NCc3ccc(OC(F)(F)F)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C23H27F3N6O3/c1-14(2)32-13-18-19(21(32)34)28-22(31-10-8-30(9-11-31)15(3)33)29-20(18)27-12-16-4-6-17(7-5-16)35-23(24,25)26/h4-7,14H,8-13H2,1-3H3,(H,27,28,29)
InChIKeyRBQIGTZFCHFLHE-UHFFFAOYSA-N
XLogP3.02
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57431775) is 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc(NCc3ccc(OC(F)(F)F)cc3)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-[[4-(trifluoromethoxy)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is RBQIGTZFCHFLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O3/c1-14(2)32-13-18-19(21(32)34)28-22(31-10-8-30(9-11-31)15(3)33)29-20(18)27-12-16-4-6-17(7-5-16)35-23(24,25)26/h4-7,14H,8-13H2,1-3H3,(H,27,28,29).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 492.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57431775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).