(4S)-5-[2-chloro-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2,4-dihydroxypentanamide

C22H27ClN6O5 — CID 140553710

About (4S)-5-[2-chloro-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2,4-dihydroxypentanamide

(4S)-5-[2-chloro-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2,4-dihydroxypentanamide (PubChem CID 140553710) has the molecular formula C22H27ClN6O5 and a molecular weight of 490.95 g/mol. Its IUPAC name is (4S)-5-[2-chloro-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2,4-dihydroxypentanamide.

Molecular Properties

• Compound Name: (4S)-5-[2-chloro-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2,4-dihydroxypentanamide
• PubChem CID: 140553710
• Molecular Formula: C22H27ClN6O5
• Molecular Weight: 490.95 g/mol
• Exact Mass: 490.17
• IUPAC Name: (4S)-5-[2-chloro-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2,4-dihydroxypentanamide
• SMILES: Cc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CC(O)C(N)=O)c(Cl)c3)no2)nc(NC(C)C)n1
• InChI: InChI=1S/C22H27ClN6O5/c1-10(2)25-22-26-12(4)6-16(27-22)21-28-20(29-34-21)13-5-11(3)18(15(23)7-13)33-9-14(30)8-17(31)19(24)32/h5-7,10,14,17,30-31H,8-9H2,1-4H3,(H2,24,32)(H,25,26,27)/t14-,17?/m0/s1
• InChIKey: UOUPVNMGERMKJO-MBIQTGHCSA-N
• XLogP: 2.26
• TPSA: 169.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.95
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-chloro-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2,4-dihydroxypentanamide?

The IUPAC name of (4S)-5-[2-chloro-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2,4-dihydroxypentanamide (CID 140553710) is (4S)-5-[2-chloro-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2,4-dihydroxypentanamide.

What is the SMILES notation for (4S)-5-[2-chloro-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2,4-dihydroxypentanamide?

The canonical SMILES for (4S)-5-[2-chloro-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2,4-dihydroxypentanamide is Cc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CC(O)C(N)=O)c(Cl)c3)no2)nc(NC(C)C)n1.

What is the InChIKey of (4S)-5-[2-chloro-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2,4-dihydroxypentanamide?

The InChIKey is UOUPVNMGERMKJO-MBIQTGHCSA-N. The full InChI is InChI=1S/C22H27ClN6O5/c1-10(2)25-22-26-12(4)6-16(27-22)21-28-20(29-34-21)13-5-11(3)18(15(23)7-13)33-9-14(30)8-17(31)19(24)32/h5-7,10,14,17,30-31H,8-9H2,1-4H3,(H2,24,32)(H,25,26,27)/t14-,17?/m0/s1.

What are the key properties of (4S)-5-[2-chloro-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2,4-dihydroxypentanamide?

(4S)-5-[2-chloro-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2,4-dihydroxypentanamide has a molecular weight of 490.95 g/mol, XLogP of 2.26, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[2-chloro-6-methyl-4-[5-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2,4-dihydroxypentanamide is sourced from PubChem (CID 140553710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).