tert-butyl N-[1-[1-(4-chlorophenyl)-2-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]carbamate

C27H34ClN5O3S — CID 67457668

About tert-butyl N-[1-[1-(4-chlorophenyl)-2-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]carbamate

tert-butyl N-[1-[1-(4-chlorophenyl)-2-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]carbamate (PubChem CID 67457668) has the molecular formula C27H34ClN5O3S and a molecular weight of 544.12 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(4-chlorophenyl)-2-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[1-(4-chlorophenyl)-2-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]carbamate
• PubChem CID: 67457668
• Molecular Formula: C27H34ClN5O3S
• Molecular Weight: 544.12 g/mol
• Exact Mass: 543.21
• IUPAC Name: tert-butyl N-[1-[1-(4-chlorophenyl)-2-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]carbamate
• SMILES: C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(c4ccc(Cl)cc4)C4(NC(=O)OC(C)(C)C)CC4)CC3)c21
• InChI: InChI=1S/C27H34ClN5O3S/c1-17-21-20(15-37-17)29-16-30-23(21)32-11-13-33(14-12-32)24(34)22(18-5-7-19(28)8-6-18)27(9-10-27)31-25(35)36-26(2,3)4/h5-8,16-17,22H,9-15H2,1-4H3,(H,31,35)/t17-,22?/m0/s1
• InChIKey: JFFMTEOKVRIOOQ-LBOXEOMUSA-N
• XLogP: 4.93
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.12
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(4-chlorophenyl)-2-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]carbamate?

The IUPAC name of tert-butyl N-[1-[1-(4-chlorophenyl)-2-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]carbamate (CID 67457668) is tert-butyl N-[1-[1-(4-chlorophenyl)-2-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[1-(4-chlorophenyl)-2-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[1-(4-chlorophenyl)-2-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]carbamate is C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(c4ccc(Cl)cc4)C4(NC(=O)OC(C)(C)C)CC4)CC3)c21.

What is the InChIKey of tert-butyl N-[1-[1-(4-chlorophenyl)-2-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]carbamate?

The InChIKey is JFFMTEOKVRIOOQ-LBOXEOMUSA-N. The full InChI is InChI=1S/C27H34ClN5O3S/c1-17-21-20(15-37-17)29-16-30-23(21)32-11-13-33(14-12-32)24(34)22(18-5-7-19(28)8-6-18)27(9-10-27)31-25(35)36-26(2,3)4/h5-8,16-17,22H,9-15H2,1-4H3,(H,31,35)/t17-,22?/m0/s1.

What are the key properties of tert-butyl N-[1-[1-(4-chlorophenyl)-2-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]carbamate?

tert-butyl N-[1-[1-(4-chlorophenyl)-2-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]carbamate has a molecular weight of 544.12 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[1-(4-chlorophenyl)-2-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]carbamate is sourced from PubChem (CID 67457668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).