1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-hydroxy-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C30H34ClFN8O2 — CID 137300770

IUPAC1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-hydroxy-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(N3CC(C)(N(C)C)C3)nc3c(F)c(-c4c(O)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C30H34ClFN8O2/c1-7-23(42)39-12-17(3)40(13-16(39)2)28-18-10-20(31)25(24-19-11-33-36-21(19)8-9-22(24)41)26(32)27(18)34-29(35-28)38-14-30(4,15-38)37(5)6/h7-11,16-17,41H,1,12-15H2,2-6H3,(H,33,36)/t16-,17+/m1/s1
InChIKeyFDMHCARQPMQYQQ-SJORKVTESA-N
MW593.11 g/mol
LogP4.42
Rot. Bonds5

About 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-hydroxy-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-hydroxy-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 137300770) has the molecular formula C30H34ClFN8O2 and a molecular weight of 593.11 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-hydroxy-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-hydroxy-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID137300770
Molecular FormulaC30H34ClFN8O2
Molecular Weight593.11 g/mol
Exact Mass592.25
IUPAC Name1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-hydroxy-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(N3CC(C)(N(C)C)C3)nc3c(F)c(-c4c(O)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C30H34ClFN8O2/c1-7-23(42)39-12-17(3)40(13-16(39)2)28-18-10-20(31)25(24-19-11-33-36-21(19)8-9-22(24)41)26(32)27(18)34-29(35-28)38-14-30(4,15-38)37(5)6/h7-11,16-17,41H,1,12-15H2,2-6H3,(H,33,36)/t16-,17+/m1/s1
InChIKeyFDMHCARQPMQYQQ-SJORKVTESA-N
XLogP4.42
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.11
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-hydroxy-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-hydroxy-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 137300770) is 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-hydroxy-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-hydroxy-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-hydroxy-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(C)(N(C)C)C3)nc3c(F)c(-c4c(O)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-hydroxy-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is FDMHCARQPMQYQQ-SJORKVTESA-N. The full InChI is InChI=1S/C30H34ClFN8O2/c1-7-23(42)39-12-17(3)40(13-16(39)2)28-18-10-20(31)25(24-19-11-33-36-21(19)8-9-22(24)41)26(32)27(18)34-29(35-28)38-14-30(4,15-38)37(5)6/h7-11,16-17,41H,1,12-15H2,2-6H3,(H,33,36)/t16-,17+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-hydroxy-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-hydroxy-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 593.11 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-7-(5-hydroxy-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137300770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).