tert-butyl-[3-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid

C26H33ClFN5O3S — CID 67457671

About tert-butyl-[3-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid

tert-butyl-[3-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 67457671) has the molecular formula C26H33ClFN5O3S and a molecular weight of 550.10 g/mol. Its IUPAC name is tert-butyl-[3-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[3-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 67457671
• Molecular Formula: C26H33ClFN5O3S
• Molecular Weight: 550.10 g/mol
• Exact Mass: 549.20
• IUPAC Name: tert-butyl-[3-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
• SMILES: CC[C@H]1SCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)c(F)c4)N(C(=O)O)C(C)(C)C)CC3)c21
• InChI: InChI=1S/C26H33ClFN5O3S/c1-5-21-22-19(14-37-21)29-15-30-23(22)31-8-10-32(11-9-31)24(34)20(33(25(35)36)26(2,3)4)13-16-6-7-17(27)18(28)12-16/h6-7,12,15,20-21H,5,8-11,13-14H2,1-4H3,(H,35,36)/t20?,21-/m1/s1
• InChIKey: NJWCBNINLDCCPZ-BPGUCPLFSA-N
• XLogP: 5.01
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.10
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[3-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid (CID 67457671) is tert-butyl-[3-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[3-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[3-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid is CC[C@H]1SCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)c(F)c4)N(C(=O)O)C(C)(C)C)CC3)c21.

What is the InChIKey of tert-butyl-[3-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is NJWCBNINLDCCPZ-BPGUCPLFSA-N. The full InChI is InChI=1S/C26H33ClFN5O3S/c1-5-21-22-19(14-37-21)29-15-30-23(22)31-8-10-32(11-9-31)24(34)20(33(25(35)36)26(2,3)4)13-16-6-7-17(27)18(28)12-16/h6-7,12,15,20-21H,5,8-11,13-14H2,1-4H3,(H,35,36)/t20?,21-/m1/s1.

What are the key properties of tert-butyl-[3-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid?

tert-butyl-[3-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 550.10 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 67457671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).