1-[4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C26H27ClFN7O — CID 118009657

IUPAC1-[4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CN(C)C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H27ClFN7O/c1-5-21(36)34-8-10-35(11-9-34)26-16-12-18(27)23(22-15(2)6-7-19-17(22)13-29-32-19)24(28)25(16)30-20(31-26)14-33(3)4/h5-7,12-13H,1,8-11,14H2,2-4H3,(H,29,32)
InChIKeyKAHJHRVMBFBPPB-UHFFFAOYSA-N
MW508.00 g/mol
LogP4.17
Rot. Bonds5

About 1-[4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118009657) has the molecular formula C26H27ClFN7O and a molecular weight of 508.00 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118009657
Molecular FormulaC26H27ClFN7O
Molecular Weight508.00 g/mol
Exact Mass507.19
IUPAC Name1-[4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CN(C)C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H27ClFN7O/c1-5-21(36)34-8-10-35(11-9-34)26-16-12-18(27)23(22-15(2)6-7-19-17(22)13-29-32-19)24(28)25(16)30-20(31-26)14-33(3)4/h5-7,12-13H,1,8-11,14H2,2-4H3,(H,29,32)
InChIKeyKAHJHRVMBFBPPB-UHFFFAOYSA-N
XLogP4.17
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118009657) is 1-[4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(CN(C)C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KAHJHRVMBFBPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN7O/c1-5-21(36)34-8-10-35(11-9-34)26-16-12-18(27)23(22-15(2)6-7-19-17(22)13-29-32-19)24(28)25(16)30-20(31-26)14-33(3)4/h5-7,12-13H,1,8-11,14H2,2-4H3,(H,29,32).
What are the key properties of 1-[4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 508.00 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118009657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).