tert-butyl (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate

C31H49FN6O3 — CID 158642168

About tert-butyl (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate

tert-butyl (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate (PubChem CID 158642168) has the molecular formula C31H49FN6O3 and a molecular weight of 572.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate
• PubChem CID: 158642168
• Molecular Formula: C31H49FN6O3
• Molecular Weight: 572.77 g/mol
• Exact Mass: 572.39
• IUPAC Name: tert-butyl (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate
• SMILES: COC[C@@H](F)CN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Nc1cc(N(C)C)ncn1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H49FN6O3/c1-31(2,3)41-30(39)27(36-28-19-29(37(4)5)34-22-33-28)16-18-38(20-24(32)21-40-6)17-10-9-12-25-15-14-23-11-7-8-13-26(23)35-25/h14-15,19,22,24,27H,7-13,16-18,20-21H2,1-6H3,(H,33,34,36)/t24-,27-/m0/s1
• InChIKey: KUQQFGMYXTXTSE-IGKIAQTJSA-N
• XLogP: 4.64
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.77
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate?

The IUPAC name of tert-butyl (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate (CID 158642168) is tert-butyl (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate?

The canonical SMILES for tert-butyl (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate is COC[C@@H](F)CN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Nc1cc(N(C)C)ncn1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate?

The InChIKey is KUQQFGMYXTXTSE-IGKIAQTJSA-N. The full InChI is InChI=1S/C31H49FN6O3/c1-31(2,3)41-30(39)27(36-28-19-29(37(4)5)34-22-33-28)16-18-38(20-24(32)21-40-6)17-10-9-12-25-15-14-23-11-7-8-13-26(23)35-25/h14-15,19,22,24,27H,7-13,16-18,20-21H2,1-6H3,(H,33,34,36)/t24-,27-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate?

tert-butyl (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate has a molecular weight of 572.77 g/mol, XLogP of 4.64, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate is sourced from PubChem (CID 158642168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).