1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone

C28H28ClN5O4 — CID 69028030

About 1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone

1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 69028030) has the molecular formula C28H28ClN5O4 and a molecular weight of 534.02 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
• PubChem CID: 69028030
• Molecular Formula: C28H28ClN5O4
• Molecular Weight: 534.02 g/mol
• Exact Mass: 533.18
• IUPAC Name: 1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
• SMILES: O=C(CO)N1CCC[C@H](COc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)C1
• InChI: InChI=1S/C28H28ClN5O4/c29-22-13-20(9-10-24(22)38-17-21-6-1-2-11-30-21)33-28-27-23(31-18-32-28)7-3-8-25(27)37-16-19-5-4-12-34(14-19)26(36)15-35/h1-3,6-11,13,18-19,35H,4-5,12,14-17H2,(H,31,32,33)/t19-/m0/s1
• InChIKey: AKHRXMOJLZKASL-IBGZPJMESA-N
• XLogP: 4.61
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.02
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone (CID 69028030) is 1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCC[C@H](COc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)C1.

What is the InChIKey of 1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone?

The InChIKey is AKHRXMOJLZKASL-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28ClN5O4/c29-22-13-20(9-10-24(22)38-17-21-6-1-2-11-30-21)33-28-27-23(31-18-32-28)7-3-8-25(27)37-16-19-5-4-12-34(14-19)26(36)15-35/h1-3,6-11,13,18-19,35H,4-5,12,14-17H2,(H,31,32,33)/t19-/m0/s1.

What are the key properties of 1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone?

1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 534.02 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 69028030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).