1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(oxetan-3-yl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C31H34ClFN8O2 — CID 122601945

IUPAC1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(oxetan-3-yl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NC3CCN(C4COC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C31H34ClFN8O2/c1-3-25(42)40-10-12-41(13-11-40)30-21-14-23(32)27(26-18(2)4-5-24-22(26)15-34-38-24)28(33)29(21)36-31(37-30)35-19-6-8-39(9-7-19)20-16-43-17-20/h3-5,14-15,19-20H,1,6-13,16-17H2,2H3,(H,34,38)(H,35,36,37)
InChIKeyBDZJUVIHCQZFGR-UHFFFAOYSA-N
MW605.12 g/mol
LogP4.38
Rot. Bonds6

About 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(oxetan-3-yl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(oxetan-3-yl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122601945) has the molecular formula C31H34ClFN8O2 and a molecular weight of 605.12 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(oxetan-3-yl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(oxetan-3-yl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122601945
Molecular FormulaC31H34ClFN8O2
Molecular Weight605.12 g/mol
Exact Mass604.25
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(oxetan-3-yl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NC3CCN(C4COC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C31H34ClFN8O2/c1-3-25(42)40-10-12-41(13-11-40)30-21-14-23(32)27(26-18(2)4-5-24-22(26)15-34-38-24)28(33)29(21)36-31(37-30)35-19-6-8-39(9-7-19)20-16-43-17-20/h3-5,14-15,19-20H,1,6-13,16-17H2,2H3,(H,34,38)(H,35,36,37)
InChIKeyBDZJUVIHCQZFGR-UHFFFAOYSA-N
XLogP4.38
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.12
LogP ≤ 54.38
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-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(oxetan-3-yl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(oxetan-3-yl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122601945) is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(oxetan-3-yl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(oxetan-3-yl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(oxetan-3-yl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NC3CCN(C4COC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(oxetan-3-yl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BDZJUVIHCQZFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN8O2/c1-3-25(42)40-10-12-41(13-11-40)30-21-14-23(32)27(26-18(2)4-5-24-22(26)15-34-38-24)28(33)29(21)36-31(37-30)35-19-6-8-39(9-7-19)20-16-43-17-20/h3-5,14-15,19-20H,1,6-13,16-17H2,2H3,(H,34,38)(H,35,36,37).
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(oxetan-3-yl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(oxetan-3-yl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 605.12 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(oxetan-3-yl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122601945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).