tert-butyl N-[1-[[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]carbamate

C38H39N9O3 — CID 126519530

About tert-butyl N-[1-[[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 126519530) has the molecular formula C38H39N9O3 and a molecular weight of 669.79 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]carbamate
• PubChem CID: 126519530
• Molecular Formula: C38H39N9O3
• Molecular Weight: 669.79 g/mol
• Exact Mass: 669.32
• IUPAC Name: tert-butyl N-[1-[[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(Cc2nc(-c3cncc(-c4nc(NCc5ccccn5)c5c(-c6ccccc6)cccc5n4)c3)no2)CC1
• InChI: InChI=1S/C38H39N9O3/c1-38(2,3)49-37(48)42-28-15-18-47(19-16-28)24-32-44-35(46-50-32)27-20-26(21-39-22-27)34-43-31-14-9-13-30(25-10-5-4-6-11-25)33(31)36(45-34)41-23-29-12-7-8-17-40-29/h4-14,17,20-22,28H,15-16,18-19,23-24H2,1-3H3,(H,42,48)(H,41,43,45)
• InChIKey: YARGWMGHXVTNNF-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 144.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.79
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]carbamate (CID 126519530) is tert-butyl N-[1-[[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2nc(-c3cncc(-c4nc(NCc5ccccn5)c5c(-c6ccccc6)cccc5n4)c3)no2)CC1.

What is the InChIKey of tert-butyl N-[1-[[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]carbamate?

The InChIKey is YARGWMGHXVTNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N9O3/c1-38(2,3)49-37(48)42-28-15-18-47(19-16-28)24-32-44-35(46-50-32)27-20-26(21-39-22-27)34-43-31-14-9-13-30(25-10-5-4-6-11-25)33(31)36(45-34)41-23-29-12-7-8-17-40-29/h4-14,17,20-22,28H,15-16,18-19,23-24H2,1-3H3,(H,42,48)(H,41,43,45).

What are the key properties of tert-butyl N-[1-[[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 669.79 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 126519530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).