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

C30H34Cl2F3N7O — CID 159820269

About 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

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 (PubChem CID 159820269) has the molecular formula C30H34Cl2F3N7O and a molecular weight of 636.55 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;2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine;methane.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159820269
• Molecular Formula: C30H34Cl2F3N7O
• Molecular Weight: 636.55 g/mol
• Exact Mass: 635.22
• IUPAC Name: 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
• SMILES: C.C#C[C@H]1CCCCN1c1nc(Cl)nc2c1CCC2.C#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CCC2
• InChI: InChI=1S/C15H14ClF3N4O.C14H16ClN3.CH4/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;1-2-10-6-3-4-9-18(10)13-11-7-5-8-12(11)16-14(15)17-13;/h1,9H,3-8H2;1,10H,3-9H2;1H4/t9-;10-;/m00./s1
• InChIKey: NMDKSYVKJHGOMF-BQIYPQAWSA-N
• XLogP: 5.08
• TPSA: 78.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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;2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine;methane?

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;2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine;methane (CID 159820269) is 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.

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;2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine;methane?

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;2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine;methane is C.C#C[C@H]1CCCCN1c1nc(Cl)nc2c1CCC2.C#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CCC2.

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;2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine;methane?

The InChIKey is NMDKSYVKJHGOMF-BQIYPQAWSA-N. The full InChI is InChI=1S/C15H14ClF3N4O.C14H16ClN3.CH4/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;1-2-10-6-3-4-9-18(10)13-11-7-5-8-12(11)16-14(15)17-13;/h1,9H,3-8H2;1,10H,3-9H2;1H4/t9-;10-;/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;2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine;methane?

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 has a molecular weight of 636.55 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 7 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;2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine;methane is sourced from PubChem (CID 159820269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).