[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane

C38H50Cl2N6O3S2 — CID 159499694

About [4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane

[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane (PubChem CID 159499694) has the molecular formula C38H50Cl2N6O3S2 and a molecular weight of 773.90 g/mol. Its IUPAC name is [4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane.

Molecular Properties

• Compound Name: [4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane
• PubChem CID: 159499694
• Molecular Formula: C38H50Cl2N6O3S2
• Molecular Weight: 773.90 g/mol
• Exact Mass: 772.28
• IUPAC Name: [4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane
• SMILES: C.CC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(CCl)c(C)s2)C[C@@H]1C.Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO)[C@@H](C)C2)cc1CCl
• InChI: InChI=1S/C19H24ClN3OS.C18H22ClN3O2S.CH4/c1-4-13-6-15(5-11(13)2)23-19-16(9-21-10-22-19)18(24)17-7-14(8-20)12(3)25-17;1-10-3-14(4-13(10)8-23)22-18-15(7-20-9-21-18)17(24)16-5-12(6-19)11(2)25-16;/h7,9-11,13,15H,4-6,8H2,1-3H3,(H,21,22,23);5,7,9-10,13-14,23H,3-4,6,8H2,1-2H3,(H,20,21,22);1H4/t11-,13-,15-;10-,13+,14-;/m00./s1
• InChIKey: LZFMIPVKTMZTAH-MGHRKHMASA-N
• XLogP: 9.32
• TPSA: 129.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.90
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane?

The IUPAC name of [4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane (CID 159499694) is [4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane.

What is the SMILES notation for [4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane?

The canonical SMILES for [4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane is C.CC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(CCl)c(C)s2)C[C@@H]1C.Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO)[C@@H](C)C2)cc1CCl.

What is the InChIKey of [4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane?

The InChIKey is LZFMIPVKTMZTAH-MGHRKHMASA-N. The full InChI is InChI=1S/C19H24ClN3OS.C18H22ClN3O2S.CH4/c1-4-13-6-15(5-11(13)2)23-19-16(9-21-10-22-19)18(24)17-7-14(8-20)12(3)25-17;1-10-3-14(4-13(10)8-23)22-18-15(7-20-9-21-18)17(24)16-5-12(6-19)11(2)25-16;/h7,9-11,13,15H,4-6,8H2,1-3H3,(H,21,22,23);5,7,9-10,13-14,23H,3-4,6,8H2,1-2H3,(H,20,21,22);1H4/t11-,13-,15-;10-,13+,14-;/m00./s1.

What are the key properties of [4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane?

[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane has a molecular weight of 773.90 g/mol, XLogP of 9.32, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane is sourced from PubChem (CID 159499694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).