(3S)-2-tert-butyl-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypyrrolidine-1-carboxylic acid

C29H30ClN5O4 — CID 69456903

About (3S)-2-tert-butyl-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypyrrolidine-1-carboxylic acid

(3S)-2-tert-butyl-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 69456903) has the molecular formula C29H30ClN5O4 and a molecular weight of 548.04 g/mol. Its IUPAC name is (3S)-2-tert-butyl-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-tert-butyl-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypyrrolidine-1-carboxylic acid
• PubChem CID: 69456903
• Molecular Formula: C29H30ClN5O4
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.20
• IUPAC Name: (3S)-2-tert-butyl-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypyrrolidine-1-carboxylic acid
• SMILES: CC(C)(C)C1[C@@H](Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CCN1C(=O)O
• InChI: InChI=1S/C29H30ClN5O4/c1-29(2,3)26-24(12-14-35(26)28(36)37)39-23-9-6-8-21-25(23)27(33-17-32-21)34-18-10-11-22(20(30)15-18)38-16-19-7-4-5-13-31-19/h4-11,13,15,17,24,26H,12,14,16H2,1-3H3,(H,36,37)(H,32,33,34)/t24-,26?/m0/s1
• InChIKey: GCNOLIOJCVPTOL-QSAPEBAKSA-N
• XLogP: 6.55
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypyrrolidine-1-carboxylic acid?

The IUPAC name of (3S)-2-tert-butyl-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypyrrolidine-1-carboxylic acid (CID 69456903) is (3S)-2-tert-butyl-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3S)-2-tert-butyl-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypyrrolidine-1-carboxylic acid?

The canonical SMILES for (3S)-2-tert-butyl-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@@H](Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CCN1C(=O)O.

What is the InChIKey of (3S)-2-tert-butyl-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypyrrolidine-1-carboxylic acid?

The InChIKey is GCNOLIOJCVPTOL-QSAPEBAKSA-N. The full InChI is InChI=1S/C29H30ClN5O4/c1-29(2,3)26-24(12-14-35(26)28(36)37)39-23-9-6-8-21-25(23)27(33-17-32-21)34-18-10-11-22(20(30)15-18)38-16-19-7-4-5-13-31-19/h4-11,13,15,17,24,26H,12,14,16H2,1-3H3,(H,36,37)(H,32,33,34)/t24-,26?/m0/s1.

What are the key properties of (3S)-2-tert-butyl-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypyrrolidine-1-carboxylic acid?

(3S)-2-tert-butyl-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 548.04 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-tert-butyl-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69456903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).