[5-chloro-4-[(5-chloro-2-fluorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone

C23H22Cl2FN3O3S — CID 118654228

About [5-chloro-4-[(5-chloro-2-fluorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone

[5-chloro-4-[(5-chloro-2-fluorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone (PubChem CID 118654228) has the molecular formula C23H22Cl2FN3O3S and a molecular weight of 510.42 g/mol. Its IUPAC name is [5-chloro-4-[(5-chloro-2-fluorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [5-chloro-4-[(5-chloro-2-fluorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
• PubChem CID: 118654228
• Molecular Formula: C23H22Cl2FN3O3S
• Molecular Weight: 510.42 g/mol
• Exact Mass: 509.07
• IUPAC Name: [5-chloro-4-[(5-chloro-2-fluorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
• SMILES: C[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(C(O)c3cc(Cl)ccc3F)c(Cl)s2)C[C@@H]1CO
• InChI: InChI=1S/C23H22Cl2FN3O3S/c1-11-4-14(5-12(11)9-30)29-23-17(8-27-10-28-23)21(32)19-7-16(22(25)33-19)20(31)15-6-13(24)2-3-18(15)26/h2-3,6-8,10-12,14,20,30-31H,4-5,9H2,1H3,(H,27,28,29)/t11-,12+,14-,20?/m0/s1
• InChIKey: OALWYQIIFQHCFU-XTMOMFHCSA-N
• XLogP: 5.12
• TPSA: 95.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-[(5-chloro-2-fluorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?

The IUPAC name of [5-chloro-4-[(5-chloro-2-fluorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone (CID 118654228) is [5-chloro-4-[(5-chloro-2-fluorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone.

What is the SMILES notation for [5-chloro-4-[(5-chloro-2-fluorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?

The canonical SMILES for [5-chloro-4-[(5-chloro-2-fluorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone is C[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(C(O)c3cc(Cl)ccc3F)c(Cl)s2)C[C@@H]1CO.

What is the InChIKey of [5-chloro-4-[(5-chloro-2-fluorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?

The InChIKey is OALWYQIIFQHCFU-XTMOMFHCSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O3S/c1-11-4-14(5-12(11)9-30)29-23-17(8-27-10-28-23)21(32)19-7-16(22(25)33-19)20(31)15-6-13(24)2-3-18(15)26/h2-3,6-8,10-12,14,20,30-31H,4-5,9H2,1H3,(H,27,28,29)/t11-,12+,14-,20?/m0/s1.

What are the key properties of [5-chloro-4-[(5-chloro-2-fluorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?

[5-chloro-4-[(5-chloro-2-fluorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 510.42 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-4-[(5-chloro-2-fluorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 118654228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).