N-[2-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-2-methoxy-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide

C27H28N8O3 — CID 175010800

About N-[2-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-2-methoxy-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide

N-[2-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-2-methoxy-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (PubChem CID 175010800) has the molecular formula C27H28N8O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[2-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-2-methoxy-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-2-methoxy-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
• PubChem CID: 175010800
• Molecular Formula: C27H28N8O3
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.23
• IUPAC Name: N-[2-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-2-methoxy-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc([C@]5(CN)CNCCO5)nc4OC)nc23)c1
• InChI: InChI=1S/C27H28N8O3/c1-3-23(36)32-18-9-10-30-21(13-18)19-6-4-5-17-14-31-26(35-24(17)19)33-20-7-8-22(34-25(20)37-2)27(15-28)16-29-11-12-38-27/h3-10,13-14,29H,1,11-12,15-16,28H2,2H3,(H,30,32,36)(H,31,33,35)/t27-/m0/s1
• InChIKey: GIBXVYRMVNEEAE-MHZLTWQESA-N
• XLogP: 2.74
• TPSA: 149.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-2-methoxy-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

The IUPAC name of N-[2-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-2-methoxy-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (CID 175010800) is N-[2-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-2-methoxy-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-2-methoxy-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-2-methoxy-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc([C@]5(CN)CNCCO5)nc4OC)nc23)c1.

What is the InChIKey of N-[2-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-2-methoxy-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

The InChIKey is GIBXVYRMVNEEAE-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28N8O3/c1-3-23(36)32-18-9-10-30-21(13-18)19-6-4-5-17-14-31-26(35-24(17)19)33-20-7-8-22(34-25(20)37-2)27(15-28)16-29-11-12-38-27/h3-10,13-14,29H,1,11-12,15-16,28H2,2H3,(H,30,32,36)(H,31,33,35)/t27-/m0/s1.

What are the key properties of N-[2-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-2-methoxy-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

N-[2-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-2-methoxy-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide has a molecular weight of 512.57 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-2-methoxy-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 175010800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).