tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate

C28H38ClN5O4 — CID 66617981

About tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate

tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate (PubChem CID 66617981) has the molecular formula C28H38ClN5O4 and a molecular weight of 544.10 g/mol. Its IUPAC name is tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
• PubChem CID: 66617981
• Molecular Formula: C28H38ClN5O4
• Molecular Weight: 544.10 g/mol
• Exact Mass: 543.26
• IUPAC Name: tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
• SMILES: CC(C)N(CC(C(=O)N1CCN(c2ncnc3c2CCC3O)CC1)c1ccc(Cl)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H38ClN5O4/c1-18(2)34(27(37)38-28(3,4)5)16-22(19-6-8-20(29)9-7-19)26(36)33-14-12-32(13-15-33)25-21-10-11-23(35)24(21)30-17-31-25/h6-9,17-18,22-23,35H,10-16H2,1-5H3
• InChIKey: RIEPXWYOIQAYCF-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.10
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?

The IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate (CID 66617981) is tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate.

What is the SMILES notation for tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?

The canonical SMILES for tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate is CC(C)N(CC(C(=O)N1CCN(c2ncnc3c2CCC3O)CC1)c1ccc(Cl)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?

The InChIKey is RIEPXWYOIQAYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN5O4/c1-18(2)34(27(37)38-28(3,4)5)16-22(19-6-8-20(29)9-7-19)26(36)33-14-12-32(13-15-33)25-21-10-11-23(35)24(21)30-17-31-25/h6-9,17-18,22-23,35H,10-16H2,1-5H3.

What are the key properties of tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?

tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate has a molecular weight of 544.10 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 66617981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).