1-[4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide

C32H39N9O5 — CID 166634213

About 1-[4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide

1-[4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide (PubChem CID 166634213) has the molecular formula C32H39N9O5 and a molecular weight of 629.72 g/mol. Its IUPAC name is 1-[4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide
• PubChem CID: 166634213
• Molecular Formula: C32H39N9O5
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.31
• IUPAC Name: 1-[4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide
• SMILES: C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3)cc2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C32H39N9O5/c1-21-20-46-19-16-41(21)31-37-28(36-30(38-31)40-14-17-45-18-15-40)23-2-6-25(7-3-23)34-32(44)35-26-8-4-24(5-9-26)29(43)39-12-10-22(11-13-39)27(33)42/h2-9,21-22H,10-20H2,1H3,(H2,33,42)(H2,34,35,44)/t21-/m0/s1
• InChIKey: PDNHZNUDWLUQQC-NRFANRHFSA-N
• XLogP: 2.58
• TPSA: 168.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide?

The IUPAC name of 1-[4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide (CID 166634213) is 1-[4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide is C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3)cc2)nc(N2CCOCC2)n1.

What is the InChIKey of 1-[4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide?

The InChIKey is PDNHZNUDWLUQQC-NRFANRHFSA-N. The full InChI is InChI=1S/C32H39N9O5/c1-21-20-46-19-16-41(21)31-37-28(36-30(38-31)40-14-17-45-18-15-40)23-2-6-25(7-3-23)34-32(44)35-26-8-4-24(5-9-26)29(43)39-12-10-22(11-13-39)27(33)42/h2-9,21-22H,10-20H2,1H3,(H2,33,42)(H2,34,35,44)/t21-/m0/s1.

What are the key properties of 1-[4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide?

1-[4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide has a molecular weight of 629.72 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 166634213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).