2-[[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxy-3,5-dihydroxyhexanoyl]amino]-3-hydroxypropanoic acid

C29H30ClN5O8 — CID 11578079

About 2-[[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxy-3,5-dihydroxyhexanoyl]amino]-3-hydroxypropanoic acid

2-[[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxy-3,5-dihydroxyhexanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 11578079) has the molecular formula C29H30ClN5O8 and a molecular weight of 612.04 g/mol. Its IUPAC name is 2-[[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxy-3,5-dihydroxyhexanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxy-3,5-dihydroxyhexanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 11578079
• Molecular Formula: C29H30ClN5O8
• Molecular Weight: 612.04 g/mol
• Exact Mass: 611.18
• IUPAC Name: 2-[[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxy-3,5-dihydroxyhexanoyl]amino]-3-hydroxypropanoic acid
• SMILES: O=C(CC(O)CC(O)COc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1)NC(CO)C(=O)O
• InChI: InChI=1S/C29H30ClN5O8/c30-23-9-17(4-7-26(23)43-14-18-3-1-2-8-31-18)34-28-22-12-21(5-6-24(22)32-16-33-28)42-15-20(38)10-19(37)11-27(39)35-25(13-36)29(40)41/h1-9,12,16,19-20,25,36-38H,10-11,13-15H2,(H,35,39)(H,40,41)(H,32,33,34)
• InChIKey: ZMKWDPICBVCLJQ-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 196.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.04
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxy-3,5-dihydroxyhexanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxy-3,5-dihydroxyhexanoyl]amino]-3-hydroxypropanoic acid (CID 11578079) is 2-[[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxy-3,5-dihydroxyhexanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxy-3,5-dihydroxyhexanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxy-3,5-dihydroxyhexanoyl]amino]-3-hydroxypropanoic acid is O=C(CC(O)CC(O)COc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1)NC(CO)C(=O)O.

What is the InChIKey of 2-[[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxy-3,5-dihydroxyhexanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is ZMKWDPICBVCLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O8/c30-23-9-17(4-7-26(23)43-14-18-3-1-2-8-31-18)34-28-22-12-21(5-6-24(22)32-16-33-28)42-15-20(38)10-19(37)11-27(39)35-25(13-36)29(40)41/h1-9,12,16,19-20,25,36-38H,10-11,13-15H2,(H,35,39)(H,40,41)(H,32,33,34).

What are the key properties of 2-[[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxy-3,5-dihydroxyhexanoyl]amino]-3-hydroxypropanoic acid?

2-[[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxy-3,5-dihydroxyhexanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 612.04 g/mol, XLogP of 2.44, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxy-3,5-dihydroxyhexanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 11578079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).