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

C24H29F3N6O3 — CID 25118337

IUPAC2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(N[C@H](C)c3ccc(OC(F)(F)F)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C24H29F3N6O3/c1-14(2)33-13-19-20(22(33)35)29-23(32-11-9-31(10-12-32)16(4)34)30-21(19)28-15(3)17-5-7-18(8-6-17)36-24(25,26)27/h5-8,14-15H,9-13H2,1-4H3,(H,28,29,30)/t15-/m1/s1
InChIKeyXFUQSGZNGBVIKN-OAHLLOKOSA-N
MW506.53 g/mol
LogP3.58
Rot. Bonds6

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

2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 25118337) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID25118337
Molecular FormulaC24H29F3N6O3
Molecular Weight506.53 g/mol
Exact Mass506.23
IUPAC Name2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(N[C@H](C)c3ccc(OC(F)(F)F)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C24H29F3N6O3/c1-14(2)33-13-19-20(22(33)35)29-23(32-11-9-31(10-12-32)16(4)34)30-21(19)28-15(3)17-5-7-18(8-6-17)36-24(25,26)27/h5-8,14-15H,9-13H2,1-4H3,(H,28,29,30)/t15-/m1/s1
InChIKeyXFUQSGZNGBVIKN-OAHLLOKOSA-N
XLogP3.58
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 25118337) is 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc(N[C@H](C)c3ccc(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-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is XFUQSGZNGBVIKN-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c1-14(2)33-13-19-20(22(33)35)29-23(32-11-9-31(10-12-32)16(4)34)30-21(19)28-15(3)17-5-7-18(8-6-17)36-24(25,26)27/h5-8,14-15H,9-13H2,1-4H3,(H,28,29,30)/t15-/m1/s1.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 506.53 g/mol, XLogP of 3.58, 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-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 25118337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).