tert-butyl 4-[(3R)-1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate

C28H38Cl3N5O2 — CID 175938357

About tert-butyl 4-[(3R)-1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate

tert-butyl 4-[(3R)-1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate (PubChem CID 175938357) has the molecular formula C28H38Cl3N5O2 and a molecular weight of 583.00 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3R)-1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate
• PubChem CID: 175938357
• Molecular Formula: C28H38Cl3N5O2
• Molecular Weight: 583.00 g/mol
• Exact Mass: 581.21
• IUPAC Name: tert-butyl 4-[(3R)-1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate
• SMILES: Cc1nc(N2CCC[C@H](C3CCN(C(=O)OC(C)(C)C)CC3)C2)nc(N[C@H](C)c2ccc(Cl)cc2Cl)c1Cl
• InChI: InChI=1S/C28H38Cl3N5O2/c1-17(22-9-8-21(29)15-23(22)30)32-25-24(31)18(2)33-26(34-25)36-12-6-7-20(16-36)19-10-13-35(14-11-19)27(37)38-28(3,4)5/h8-9,15,17,19-20H,6-7,10-14,16H2,1-5H3,(H,32,33,34)/t17-,20+/m1/s1
• InChIKey: XBDGGDWGTDYEAA-XLIONFOSSA-N
• XLogP: 7.78
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.00
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(3R)-1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate (CID 175938357) is tert-butyl 4-[(3R)-1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(3R)-1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(3R)-1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate is Cc1nc(N2CCC[C@H](C3CCN(C(=O)OC(C)(C)C)CC3)C2)nc(N[C@H](C)c2ccc(Cl)cc2Cl)c1Cl.

What is the InChIKey of tert-butyl 4-[(3R)-1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate?

The InChIKey is XBDGGDWGTDYEAA-XLIONFOSSA-N. The full InChI is InChI=1S/C28H38Cl3N5O2/c1-17(22-9-8-21(29)15-23(22)30)32-25-24(31)18(2)33-26(34-25)36-12-6-7-20(16-36)19-10-13-35(14-11-19)27(37)38-28(3,4)5/h8-9,15,17,19-20H,6-7,10-14,16H2,1-5H3,(H,32,33,34)/t17-,20+/m1/s1.

What are the key properties of tert-butyl 4-[(3R)-1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate?

tert-butyl 4-[(3R)-1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate has a molecular weight of 583.00 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3R)-1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175938357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).