tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate

C31H40N6O4 — CID 151669601

About tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate (PubChem CID 151669601) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate
• PubChem CID: 151669601
• Molecular Formula: C31H40N6O4
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.31
• IUPAC Name: tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate
• SMILES: COc1ccc(-c2cc(Nc3nc(N4CCC[C@H](NC(=O)OC(C)(C)C)C4)ncc3C(N)=O)cc(C(C)C)c2)cc1
• InChI: InChI=1S/C31H40N6O4/c1-19(2)21-14-22(20-9-11-25(40-6)12-10-20)16-24(15-21)34-28-26(27(32)38)17-33-29(36-28)37-13-7-8-23(18-37)35-30(39)41-31(3,4)5/h9-12,14-17,19,23H,7-8,13,18H2,1-6H3,(H2,32,38)(H,35,39)(H,33,34,36)/t23-/m0/s1
• InChIKey: QYGIUTMBFHQNET-QHCPKHFHSA-N
• XLogP: 5.61
• TPSA: 131.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate (CID 151669601) is tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate is COc1ccc(-c2cc(Nc3nc(N4CCC[C@H](NC(=O)OC(C)(C)C)C4)ncc3C(N)=O)cc(C(C)C)c2)cc1.

What is the InChIKey of tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate?

The InChIKey is QYGIUTMBFHQNET-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-19(2)21-14-22(20-9-11-25(40-6)12-10-20)16-24(15-21)34-28-26(27(32)38)17-33-29(36-28)37-13-7-8-23(18-37)35-30(39)41-31(3,4)5/h9-12,14-17,19,23H,7-8,13,18H2,1-6H3,(H2,32,38)(H,35,39)(H,33,34,36)/t23-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 560.70 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 151669601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).