1,1-bis(2-hydroxyethyl)-3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]urea

C32H33N7O4 — CID 86345680

About 1,1-bis(2-hydroxyethyl)-3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]urea

1,1-bis(2-hydroxyethyl)-3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]urea (PubChem CID 86345680) has the molecular formula C32H33N7O4 and a molecular weight of 579.66 g/mol. Its IUPAC name is 1,1-bis(2-hydroxyethyl)-3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1,1-bis(2-hydroxyethyl)-3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]urea
• PubChem CID: 86345680
• Molecular Formula: C32H33N7O4
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.26
• IUPAC Name: 1,1-bis(2-hydroxyethyl)-3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(-c2cnc(N3CCOCC3)c3nc(/C=C/c4ccc5ccccc5n4)cn23)cc1)N(CCO)CCO
• InChI: InChI=1S/C32H33N7O4/c40-17-13-38(14-18-41)32(42)36-26-9-6-24(7-10-26)29-21-33-30(37-15-19-43-20-16-37)31-35-27(22-39(29)31)12-11-25-8-5-23-3-1-2-4-28(23)34-25/h1-12,21-22,40-41H,13-20H2,(H,36,42)/b12-11+
• InChIKey: XWMQUVABUHWVAP-VAWYXSNFSA-N
• XLogP: 3.77
• TPSA: 128.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-hydroxyethyl)-3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]urea?

The IUPAC name of 1,1-bis(2-hydroxyethyl)-3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]urea (CID 86345680) is 1,1-bis(2-hydroxyethyl)-3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]urea.

What is the SMILES notation for 1,1-bis(2-hydroxyethyl)-3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]urea?

The canonical SMILES for 1,1-bis(2-hydroxyethyl)-3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]urea is O=C(Nc1ccc(-c2cnc(N3CCOCC3)c3nc(/C=C/c4ccc5ccccc5n4)cn23)cc1)N(CCO)CCO.

What is the InChIKey of 1,1-bis(2-hydroxyethyl)-3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]urea?

The InChIKey is XWMQUVABUHWVAP-VAWYXSNFSA-N. The full InChI is InChI=1S/C32H33N7O4/c40-17-13-38(14-18-41)32(42)36-26-9-6-24(7-10-26)29-21-33-30(37-15-19-43-20-16-37)31-35-27(22-39(29)31)12-11-25-8-5-23-3-1-2-4-28(23)34-25/h1-12,21-22,40-41H,13-20H2,(H,36,42)/b12-11+.

What are the key properties of 1,1-bis(2-hydroxyethyl)-3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]urea?

1,1-bis(2-hydroxyethyl)-3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]urea has a molecular weight of 579.66 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-bis(2-hydroxyethyl)-3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]urea is sourced from PubChem (CID 86345680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).