[5-chloro-4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone

C24H23Cl2N3O3S — CID 118647668

About [5-chloro-4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone

[5-chloro-4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone (PubChem CID 118647668) has the molecular formula C24H23Cl2N3O3S and a molecular weight of 504.44 g/mol. Its IUPAC name is [5-chloro-4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [5-chloro-4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
• PubChem CID: 118647668
• Molecular Formula: C24H23Cl2N3O3S
• Molecular Weight: 504.44 g/mol
• Exact Mass: 503.08
• IUPAC Name: [5-chloro-4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
• SMILES: C[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2cc([C@@H]3OCCc4ccc(Cl)cc43)c(Cl)s2)C[C@H]1O
• InChI: InChI=1S/C24H23Cl2N3O3S/c1-12-6-15(8-19(12)30)29-24-18(10-27-11-28-24)21(31)20-9-17(23(26)33-20)22-16-7-14(25)3-2-13(16)4-5-32-22/h2-3,7,9-12,15,19,22,30H,4-6,8H2,1H3,(H,27,28,29)/t12-,15-,19-,22-/m1/s1
• InChIKey: YAVISLOYKQKLRR-QVWCWGKGSA-N
• XLogP: 5.31
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?

The IUPAC name of [5-chloro-4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone (CID 118647668) is [5-chloro-4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone.

What is the SMILES notation for [5-chloro-4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?

The canonical SMILES for [5-chloro-4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone is C[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2cc([C@@H]3OCCc4ccc(Cl)cc43)c(Cl)s2)C[C@H]1O.

What is the InChIKey of [5-chloro-4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?

The InChIKey is YAVISLOYKQKLRR-QVWCWGKGSA-N. The full InChI is InChI=1S/C24H23Cl2N3O3S/c1-12-6-15(8-19(12)30)29-24-18(10-27-11-28-24)21(31)20-9-17(23(26)33-20)22-16-7-14(25)3-2-13(16)4-5-32-22/h2-3,7,9-12,15,19,22,30H,4-6,8H2,1H3,(H,27,28,29)/t12-,15-,19-,22-/m1/s1.

What are the key properties of [5-chloro-4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?

[5-chloro-4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 504.44 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 118647668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).