tert-butyl morpholine-4-carboxylate;[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanone

C31H39N11O4 — CID 144832614

About tert-butyl morpholine-4-carboxylate;[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanone

tert-butyl morpholine-4-carboxylate;[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanone (PubChem CID 144832614) has the molecular formula C31H39N11O4 and a molecular weight of 629.73 g/mol. Its IUPAC name is tert-butyl morpholine-4-carboxylate;[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanone.

Molecular Properties

• Compound Name: tert-butyl morpholine-4-carboxylate;[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanone
• PubChem CID: 144832614
• Molecular Formula: C31H39N11O4
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.32
• IUPAC Name: tert-butyl morpholine-4-carboxylate;[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanone
• SMILES: CC(C)(C)OC(=O)N1CCOCC1.Cn1cc(Nc2ncnc(N3CCN(c4ncc(C(=O)c5ccccc5)cn4)CC3)n2)cn1
• InChI: InChI=1S/C22H22N10O.C9H17NO3/c1-30-14-18(13-27-30)28-20-25-15-26-22(29-20)32-9-7-31(8-10-32)21-23-11-17(12-24-21)19(33)16-5-3-2-4-6-16;1-9(2,3)13-8(11)10-4-6-12-7-5-10/h2-6,11-15H,7-10H2,1H3,(H,25,26,28,29);4-7H2,1-3H3
• InChIKey: RPINMUCNPZUKFS-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 156.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl morpholine-4-carboxylate;[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanone?

The IUPAC name of tert-butyl morpholine-4-carboxylate;[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanone (CID 144832614) is tert-butyl morpholine-4-carboxylate;[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanone.

What is the SMILES notation for tert-butyl morpholine-4-carboxylate;[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanone?

The canonical SMILES for tert-butyl morpholine-4-carboxylate;[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanone is CC(C)(C)OC(=O)N1CCOCC1.Cn1cc(Nc2ncnc(N3CCN(c4ncc(C(=O)c5ccccc5)cn4)CC3)n2)cn1.

What is the InChIKey of tert-butyl morpholine-4-carboxylate;[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanone?

The InChIKey is RPINMUCNPZUKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N10O.C9H17NO3/c1-30-14-18(13-27-30)28-20-25-15-26-22(29-20)32-9-7-31(8-10-32)21-23-11-17(12-24-21)19(33)16-5-3-2-4-6-16;1-9(2,3)13-8(11)10-4-6-12-7-5-10/h2-6,11-15H,7-10H2,1H3,(H,25,26,28,29);4-7H2,1-3H3.

What are the key properties of tert-butyl morpholine-4-carboxylate;[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanone?

tert-butyl morpholine-4-carboxylate;[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanone has a molecular weight of 629.73 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl morpholine-4-carboxylate;[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 144832614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).