(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(trideuteriomethoxy)quinazolin-6-yl]-3-[(2R)-1-ethylpyrrolidin-2-yl]prop-2-enamide

C30H31ClN6O3 — CID 165124520

About (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(trideuteriomethoxy)quinazolin-6-yl]-3-[(2R)-1-ethylpyrrolidin-2-yl]prop-2-enamide

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(trideuteriomethoxy)quinazolin-6-yl]-3-[(2R)-1-ethylpyrrolidin-2-yl]prop-2-enamide (PubChem CID 165124520) has the molecular formula C30H31ClN6O3 and a molecular weight of 562.09 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(trideuteriomethoxy)quinazolin-6-yl]-3-[(2R)-1-ethylpyrrolidin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(trideuteriomethoxy)quinazolin-6-yl]-3-[(2R)-1-ethylpyrrolidin-2-yl]prop-2-enamide
• PubChem CID: 165124520
• Molecular Formula: C30H31ClN6O3
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.23
• IUPAC Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(trideuteriomethoxy)quinazolin-6-yl]-3-[(2R)-1-ethylpyrrolidin-2-yl]prop-2-enamide
• SMILES: [2H]C([2H])([2H])Oc1c(NC(=O)/C=C/[C@H]2CCCN2CC)ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
• InChI: InChI=1S/C30H31ClN6O3/c1-3-37-16-6-8-22(37)10-14-27(38)36-25-12-11-24-28(29(25)39-2)30(34-19-33-24)35-20-9-13-26(23(31)17-20)40-18-21-7-4-5-15-32-21/h4-5,7,9-15,17,19,22H,3,6,8,16,18H2,1-2H3,(H,36,38)(H,33,34,35)/b14-10+/t22-/m1/s1/i2D3
• InChIKey: JLBAQJXBBXILIT-HXBGDWTISA-N
• XLogP: 5.99
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(trideuteriomethoxy)quinazolin-6-yl]-3-[(2R)-1-ethylpyrrolidin-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(trideuteriomethoxy)quinazolin-6-yl]-3-[(2R)-1-ethylpyrrolidin-2-yl]prop-2-enamide (CID 165124520) is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(trideuteriomethoxy)quinazolin-6-yl]-3-[(2R)-1-ethylpyrrolidin-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(trideuteriomethoxy)quinazolin-6-yl]-3-[(2R)-1-ethylpyrrolidin-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(trideuteriomethoxy)quinazolin-6-yl]-3-[(2R)-1-ethylpyrrolidin-2-yl]prop-2-enamide is [2H]C([2H])([2H])Oc1c(NC(=O)/C=C/[C@H]2CCCN2CC)ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.

What is the InChIKey of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(trideuteriomethoxy)quinazolin-6-yl]-3-[(2R)-1-ethylpyrrolidin-2-yl]prop-2-enamide?

The InChIKey is JLBAQJXBBXILIT-HXBGDWTISA-N. The full InChI is InChI=1S/C30H31ClN6O3/c1-3-37-16-6-8-22(37)10-14-27(38)36-25-12-11-24-28(29(25)39-2)30(34-19-33-24)35-20-9-13-26(23(31)17-20)40-18-21-7-4-5-15-32-21/h4-5,7,9-15,17,19,22H,3,6,8,16,18H2,1-2H3,(H,36,38)(H,33,34,35)/b14-10+/t22-/m1/s1/i2D3.

What are the key properties of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(trideuteriomethoxy)quinazolin-6-yl]-3-[(2R)-1-ethylpyrrolidin-2-yl]prop-2-enamide?

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(trideuteriomethoxy)quinazolin-6-yl]-3-[(2R)-1-ethylpyrrolidin-2-yl]prop-2-enamide has a molecular weight of 562.09 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(trideuteriomethoxy)quinazolin-6-yl]-3-[(2R)-1-ethylpyrrolidin-2-yl]prop-2-enamide is sourced from PubChem (CID 165124520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).