tert-butyl N-[(1S,2S)-2-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate

C25H32ClN5O3S — CID 90221638

About tert-butyl N-[(1S,2S)-2-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate

tert-butyl N-[(1S,2S)-2-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate (PubChem CID 90221638) has the molecular formula C25H32ClN5O3S and a molecular weight of 518.08 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2S)-2-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate
• PubChem CID: 90221638
• Molecular Formula: C25H32ClN5O3S
• Molecular Weight: 518.08 g/mol
• Exact Mass: 517.19
• IUPAC Name: tert-butyl N-[(1S,2S)-2-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1C[C@@H]1Nc1nc(N2CCC(c3ccc(Cl)cc3)CC2)nc2c1S(=O)CC2
• InChI: InChI=1S/C25H32ClN5O3S/c1-25(2,3)34-24(32)29-20-14-19(20)27-22-21-18(10-13-35(21)33)28-23(30-22)31-11-8-16(9-12-31)15-4-6-17(26)7-5-15/h4-7,16,19-20H,8-14H2,1-3H3,(H,29,32)(H,27,28,30)/t19-,20-,35?/m0/s1
• InChIKey: OOFPVACHPYIBEE-GAIYBQRMSA-N
• XLogP: 4.26
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.08
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,2S)-2-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate (CID 90221638) is tert-butyl N-[(1S,2S)-2-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,2S)-2-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,2S)-2-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H]1Nc1nc(N2CCC(c3ccc(Cl)cc3)CC2)nc2c1S(=O)CC2.

What is the InChIKey of tert-butyl N-[(1S,2S)-2-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate?

The InChIKey is OOFPVACHPYIBEE-GAIYBQRMSA-N. The full InChI is InChI=1S/C25H32ClN5O3S/c1-25(2,3)34-24(32)29-20-14-19(20)27-22-21-18(10-13-35(21)33)28-23(30-22)31-11-8-16(9-12-31)15-4-6-17(26)7-5-15/h4-7,16,19-20H,8-14H2,1-3H3,(H,29,32)(H,27,28,30)/t19-,20-,35?/m0/s1.

What are the key properties of tert-butyl N-[(1S,2S)-2-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate?

tert-butyl N-[(1S,2S)-2-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate has a molecular weight of 518.08 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2S)-2-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate is sourced from PubChem (CID 90221638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).