1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone

C13H13ClF3N5O — CID 156843438

IUPAC1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC=C1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CNC2
InChIInChI=1S/C13H13ClF3N5O/c1-7-6-21(11(23)13(15,16)17)2-3-22(7)10-8-4-18-5-9(8)19-12(14)20-10/h18H,1-6H2
InChIKeyGUPNZNAQXUEEKC-UHFFFAOYSA-N
MW347.73 g/mol
LogP1.46
Rot. Bonds1

About 1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 156843438) has the molecular formula C13H13ClF3N5O and a molecular weight of 347.73 g/mol. Its IUPAC name is 1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID156843438
Molecular FormulaC13H13ClF3N5O
Molecular Weight347.73 g/mol
Exact Mass347.08
IUPAC Name1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC=C1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CNC2
InChIInChI=1S/C13H13ClF3N5O/c1-7-6-21(11(23)13(15,16)17)2-3-22(7)10-8-4-18-5-9(8)19-12(14)20-10/h18H,1-6H2
InChIKeyGUPNZNAQXUEEKC-UHFFFAOYSA-N
XLogP1.46
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.73
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone (CID 156843438) is 1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone is C=C1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CNC2.
What is the InChIKey of 1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is GUPNZNAQXUEEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N5O/c1-7-6-21(11(23)13(15,16)17)2-3-22(7)10-8-4-18-5-9(8)19-12(14)20-10/h18H,1-6H2.
What are the key properties of 1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 347.73 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 156843438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).