tert-butyl 4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C32H40N6O4 — CID 54671145

About tert-butyl 4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 54671145) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 54671145
• Molecular Formula: C32H40N6O4
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.31
• IUPAC Name: tert-butyl 4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2cnc(N3CCC(CO)CC3)nc2OC2CN(c3ccc4ccccc4n3)C2)CC1
• InChI: InChI=1S/C32H40N6O4/c1-32(2,3)42-31(40)37-16-12-23(13-17-37)26-18-33-30(36-14-10-22(21-39)11-15-36)35-29(26)41-25-19-38(20-25)28-9-8-24-6-4-5-7-27(24)34-28/h4-9,12,18,22,25,39H,10-11,13-17,19-21H2,1-3H3
• InChIKey: IFSVPFWFNWGXOF-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 54671145) is tert-butyl 4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cnc(N3CCC(CO)CC3)nc2OC2CN(c3ccc4ccccc4n3)C2)CC1.

What is the InChIKey of tert-butyl 4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is IFSVPFWFNWGXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-32(2,3)42-31(40)37-16-12-23(13-17-37)26-18-33-30(36-14-10-22(21-39)11-15-36)35-29(26)41-25-19-38(20-25)28-9-8-24-6-4-5-7-27(24)34-28/h4-9,12,18,22,25,39H,10-11,13-17,19-21H2,1-3H3.

What are the key properties of tert-butyl 4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 572.71 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 54671145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).