4-morpholin-4-yl-6-[7-[[5-(propan-2-ylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one

C31H33N5O3 — CID 121467887

About 4-morpholin-4-yl-6-[7-[[5-(propan-2-ylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one

4-morpholin-4-yl-6-[7-[[5-(propan-2-ylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one (PubChem CID 121467887) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 4-morpholin-4-yl-6-[7-[[5-(propan-2-ylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-morpholin-4-yl-6-[7-[[5-(propan-2-ylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one
• PubChem CID: 121467887
• Molecular Formula: C31H33N5O3
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.26
• IUPAC Name: 4-morpholin-4-yl-6-[7-[[5-(propan-2-ylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one
• SMILES: CC(C)Nc1cncc(CNc2ccc3c(c2)Cc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2O3)c1
• InChI: InChI=1S/C31H33N5O3/c1-20(2)34-25-12-21(17-32-19-25)18-33-24-6-7-29-23(14-24)13-22-4-3-5-27(31(22)39-29)28-15-26(16-30(37)35-28)36-8-10-38-11-9-36/h3-7,12,14-17,19-20,33-34H,8-11,13,18H2,1-2H3,(H,35,37)
• InChIKey: ASMKVQHTQORMLA-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 91.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-6-[7-[[5-(propan-2-ylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one?

The IUPAC name of 4-morpholin-4-yl-6-[7-[[5-(propan-2-ylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one (CID 121467887) is 4-morpholin-4-yl-6-[7-[[5-(propan-2-ylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one.

What is the SMILES notation for 4-morpholin-4-yl-6-[7-[[5-(propan-2-ylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one?

The canonical SMILES for 4-morpholin-4-yl-6-[7-[[5-(propan-2-ylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one is CC(C)Nc1cncc(CNc2ccc3c(c2)Cc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2O3)c1.

What is the InChIKey of 4-morpholin-4-yl-6-[7-[[5-(propan-2-ylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one?

The InChIKey is ASMKVQHTQORMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-20(2)34-25-12-21(17-32-19-25)18-33-24-6-7-29-23(14-24)13-22-4-3-5-27(31(22)39-29)28-15-26(16-30(37)35-28)36-8-10-38-11-9-36/h3-7,12,14-17,19-20,33-34H,8-11,13,18H2,1-2H3,(H,35,37).

What are the key properties of 4-morpholin-4-yl-6-[7-[[5-(propan-2-ylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one?

4-morpholin-4-yl-6-[7-[[5-(propan-2-ylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one has a molecular weight of 523.64 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-morpholin-4-yl-6-[7-[[5-(propan-2-ylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 121467887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).