3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide

C26H29ClF2N6O3 — CID 153439645

About 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide

3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide (PubChem CID 153439645) has the molecular formula C26H29ClF2N6O3 and a molecular weight of 547.01 g/mol. Its IUPAC name is 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
• PubChem CID: 153439645
• Molecular Formula: C26H29ClF2N6O3
• Molecular Weight: 547.01 g/mol
• Exact Mass: 546.20
• IUPAC Name: 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
• SMILES: C=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c(F)c(C4=C(F)C=CCC4O)c(Cl)cc23)CC1
• InChI: InChI=1S/C26H29ClF2N6O3/c1-4-19(37)34-10-12-35(13-11-34)25-15-14-16(27)21(22-17(28)6-5-7-18(22)36)23(29)24(15)31-26(32-25)30-9-8-20(38)33(2)3/h4-6,14,18,36H,1,7-13H2,2-3H3,(H,30,31,32)
• InChIKey: JSIVGMKTSPICOP-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.01
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

The IUPAC name of 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide (CID 153439645) is 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

The canonical SMILES for 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide is C=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c(F)c(C4=C(F)C=CCC4O)c(Cl)cc23)CC1.

What is the InChIKey of 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

The InChIKey is JSIVGMKTSPICOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N6O3/c1-4-19(37)34-10-12-35(13-11-34)25-15-14-16(27)21(22-17(28)6-5-7-18(22)36)23(29)24(15)31-26(32-25)30-9-8-20(38)33(2)3/h4-6,14,18,36H,1,7-13H2,2-3H3,(H,30,31,32).

What are the key properties of 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide has a molecular weight of 547.01 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 153439645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).