N-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide

C29H33ClFN5O5 — CID 123720745

About N-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide (PubChem CID 123720745) has the molecular formula C29H33ClFN5O5 and a molecular weight of 586.06 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide
• PubChem CID: 123720745
• Molecular Formula: C29H33ClFN5O5
• Molecular Weight: 586.06 g/mol
• Exact Mass: 585.22
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide
• SMILES: CC1(COc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)C=CCN2CCC(OCCO)C2)COC1
• InChI: InChI=1S/C29H33ClFN5O5/c1-29(15-39-16-29)17-41-26-13-24-21(28(33-18-32-24)34-19-4-5-23(31)22(30)11-19)12-25(26)35-27(38)3-2-7-36-8-6-20(14-36)40-10-9-37/h2-5,11-13,18,20,37H,6-10,14-17H2,1H3,(H,35,38)(H,32,33,34)
• InChIKey: NNNYWTOOTZFJNN-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 118.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.06
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide (CID 123720745) is N-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide is CC1(COc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)C=CCN2CCC(OCCO)C2)COC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide?

The InChIKey is NNNYWTOOTZFJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN5O5/c1-29(15-39-16-29)17-41-26-13-24-21(28(33-18-32-24)34-19-4-5-23(31)22(30)11-19)12-25(26)35-27(38)3-2-7-36-8-6-20(14-36)40-10-9-37/h2-5,11-13,18,20,37H,6-10,14-17H2,1H3,(H,35,38)(H,32,33,34).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide has a molecular weight of 586.06 g/mol, XLogP of 4.16, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide is sourced from PubChem (CID 123720745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).