1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;iodo(trimethyl)silane

C32H36Cl2F6IN9O2Si — CID 159413246

IUPAC1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;iodo(trimethyl)silane
SMILESC#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CCC2.C#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CNC2.C[Si](C)(C)I
InChIInChI=1S/C15H14ClF3N4O.C14H13ClF3N5O.C3H9ISi/c1-2-9-8-22(13(24)15(17,18)19)6-7-23(9)12-10-4-3-5-11(10)20-14(16)21-12;1-2-8-7-22(12(24)14(16,17)18)3-4-23(8)11-9-5-19-6-10(9)20-13(15)21-11;1-5(2,3)4/h1,9H,3-8H2;1,8,19H,3-7H2;1-3H3/t9-;8-;/m00./s1
InChIKeyLOVNVNLUXXRQHE-BFLLFUATSA-N
MW918.58 g/mol
LogP5.03
Rot. Bonds2

About 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;iodo(trimethyl)silane

1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;iodo(trimethyl)silane (PubChem CID 159413246) has the molecular formula C32H36Cl2F6IN9O2Si and a molecular weight of 918.58 g/mol. Its IUPAC name is 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;iodo(trimethyl)silane.

Molecular Properties

Compound Name1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;iodo(trimethyl)silane
PubChem CID159413246
Molecular FormulaC32H36Cl2F6IN9O2Si
Molecular Weight918.58 g/mol
Exact Mass917.11
IUPAC Name1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;iodo(trimethyl)silane
SMILESC#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CCC2.C#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CNC2.C[Si](C)(C)I
InChIInChI=1S/C15H14ClF3N4O.C14H13ClF3N5O.C3H9ISi/c1-2-9-8-22(13(24)15(17,18)19)6-7-23(9)12-10-4-3-5-11(10)20-14(16)21-12;1-2-8-7-22(12(24)14(16,17)18)3-4-23(8)11-9-5-19-6-10(9)20-13(15)21-11;1-5(2,3)4/h1,9H,3-8H2;1,8,19H,3-7H2;1-3H3/t9-;8-;/m00./s1
InChIKeyLOVNVNLUXXRQHE-BFLLFUATSA-N
XLogP5.03
TPSA110.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;iodo(trimethyl)silane with MolForge

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Related Compounds

1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine;methane
CID 159820269

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;iodo(trimethyl)silane?
The IUPAC name of 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;iodo(trimethyl)silane (CID 159413246) is 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;iodo(trimethyl)silane.
What is the SMILES notation for 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;iodo(trimethyl)silane?
The canonical SMILES for 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;iodo(trimethyl)silane is C#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CCC2.C#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CNC2.C[Si](C)(C)I.
What is the InChIKey of 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;iodo(trimethyl)silane?
The InChIKey is LOVNVNLUXXRQHE-BFLLFUATSA-N. The full InChI is InChI=1S/C15H14ClF3N4O.C14H13ClF3N5O.C3H9ISi/c1-2-9-8-22(13(24)15(17,18)19)6-7-23(9)12-10-4-3-5-11(10)20-14(16)21-12;1-2-8-7-22(12(24)14(16,17)18)3-4-23(8)11-9-5-19-6-10(9)20-13(15)21-11;1-5(2,3)4/h1,9H,3-8H2;1,8,19H,3-7H2;1-3H3/t9-;8-;/m00./s1.
What are the key properties of 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;iodo(trimethyl)silane?
1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;iodo(trimethyl)silane has a molecular weight of 918.58 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;iodo(trimethyl)silane is sourced from PubChem (CID 159413246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).