(2S)-1-(3-hydroxypyrrolidin-1-yl)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropan-1-one

C28H29N5O4 — CID 69490284

About (2S)-1-(3-hydroxypyrrolidin-1-yl)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropan-1-one

(2S)-1-(3-hydroxypyrrolidin-1-yl)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropan-1-one (PubChem CID 69490284) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is (2S)-1-(3-hydroxypyrrolidin-1-yl)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropan-1-one.

Molecular Properties

• Compound Name: (2S)-1-(3-hydroxypyrrolidin-1-yl)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropan-1-one
• PubChem CID: 69490284
• Molecular Formula: C28H29N5O4
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.22
• IUPAC Name: (2S)-1-(3-hydroxypyrrolidin-1-yl)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropan-1-one
• SMILES: Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@@H](C)C(=O)N5CCC(O)C5)c34)cc2C)cn1
• InChI: InChI=1S/C28H29N5O4/c1-17-13-20(8-10-24(17)37-22-9-7-18(2)29-14-22)32-27-26-23(30-16-31-27)5-4-6-25(26)36-19(3)28(35)33-12-11-21(34)15-33/h4-10,13-14,16,19,21,34H,11-12,15H2,1-3H3,(H,30,31,32)/t19-,21?/m0/s1
• InChIKey: CUXVZRKCEYEHCD-ZQRQZVKFSA-N
• XLogP: 4.54
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-hydroxypyrrolidin-1-yl)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropan-1-one?

The IUPAC name of (2S)-1-(3-hydroxypyrrolidin-1-yl)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropan-1-one (CID 69490284) is (2S)-1-(3-hydroxypyrrolidin-1-yl)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropan-1-one.

What is the SMILES notation for (2S)-1-(3-hydroxypyrrolidin-1-yl)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropan-1-one?

The canonical SMILES for (2S)-1-(3-hydroxypyrrolidin-1-yl)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropan-1-one is Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@@H](C)C(=O)N5CCC(O)C5)c34)cc2C)cn1.

What is the InChIKey of (2S)-1-(3-hydroxypyrrolidin-1-yl)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropan-1-one?

The InChIKey is CUXVZRKCEYEHCD-ZQRQZVKFSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-17-13-20(8-10-24(17)37-22-9-7-18(2)29-14-22)32-27-26-23(30-16-31-27)5-4-6-25(26)36-19(3)28(35)33-12-11-21(34)15-33/h4-10,13-14,16,19,21,34H,11-12,15H2,1-3H3,(H,30,31,32)/t19-,21?/m0/s1.

What are the key properties of (2S)-1-(3-hydroxypyrrolidin-1-yl)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropan-1-one?

(2S)-1-(3-hydroxypyrrolidin-1-yl)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropan-1-one has a molecular weight of 499.57 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3-hydroxypyrrolidin-1-yl)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropan-1-one is sourced from PubChem (CID 69490284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).