1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C33H37FN6O2 — CID 130209203

IUPAC1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(C)cc23)C[C@H]1C
InChIInChI=1S/C33H37FN6O2/c1-7-28(42)39-15-21(4)40(16-20(39)3)32-27-12-19(2)29(26-14-24(41)13-22-10-8-9-11-25(22)26)30(34)31(27)35-33(36-32)38-17-23(18-38)37(5)6/h7-14,20-21,23,41H,1,15-18H2,2-6H3/t20-,21+/m1/s1
InChIKeyWAMGZXGXIDLDES-RTWAWAEBSA-N
MW568.70 g/mol
LogP4.96
Rot. Bonds5

About 1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 130209203) has the molecular formula C33H37FN6O2 and a molecular weight of 568.70 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID130209203
Molecular FormulaC33H37FN6O2
Molecular Weight568.70 g/mol
Exact Mass568.30
IUPAC Name1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(C)cc23)C[C@H]1C
InChIInChI=1S/C33H37FN6O2/c1-7-28(42)39-15-21(4)40(16-20(39)3)32-27-12-19(2)29(26-14-24(41)13-22-10-8-9-11-25(22)26)30(34)31(27)35-33(36-32)38-17-23(18-38)37(5)6/h7-14,20-21,23,41H,1,15-18H2,2-6H3/t20-,21+/m1/s1
InChIKeyWAMGZXGXIDLDES-RTWAWAEBSA-N
XLogP4.96
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 130209203) is 1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(C)cc23)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is WAMGZXGXIDLDES-RTWAWAEBSA-N. The full InChI is InChI=1S/C33H37FN6O2/c1-7-28(42)39-15-21(4)40(16-20(39)3)32-27-12-19(2)29(26-14-24(41)13-22-10-8-9-11-25(22)26)30(34)31(27)35-33(36-32)38-17-23(18-38)37(5)6/h7-14,20-21,23,41H,1,15-18H2,2-6H3/t20-,21+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 568.70 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130209203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).