7-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one

C31H31FN6O2S — CID 149047394

IUPAC7-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
SMILESO=c1ccc2ccc(Oc3nc(Nc4ccc(N5CCC(N6CCCCC6)CC5)c(F)c4)nc4ccsc34)cc2[nH]1
InChIInChI=1S/C31H31FN6O2S/c32-24-18-21(6-8-27(24)38-15-10-22(11-16-38)37-13-2-1-3-14-37)33-31-35-25-12-17-41-29(25)30(36-31)40-23-7-4-20-5-9-28(39)34-26(20)19-23/h4-9,12,17-19,22H,1-3,10-11,13-16H2,(H,34,39)(H,33,35,36)
InChIKeyQJAYBSRSVRQCAB-UHFFFAOYSA-N
MW570.69 g/mol
LogP6.66
Rot. Bonds6

About 7-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one

7-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one (PubChem CID 149047394) has the molecular formula C31H31FN6O2S and a molecular weight of 570.69 g/mol. Its IUPAC name is 7-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
PubChem CID149047394
Molecular FormulaC31H31FN6O2S
Molecular Weight570.69 g/mol
Exact Mass570.22
IUPAC Name7-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
SMILESO=c1ccc2ccc(Oc3nc(Nc4ccc(N5CCC(N6CCCCC6)CC5)c(F)c4)nc4ccsc34)cc2[nH]1
InChIInChI=1S/C31H31FN6O2S/c32-24-18-21(6-8-27(24)38-15-10-22(11-16-38)37-13-2-1-3-14-37)33-31-35-25-12-17-41-29(25)30(36-31)40-23-7-4-20-5-9-28(39)34-26(20)19-23/h4-9,12,17-19,22H,1-3,10-11,13-16H2,(H,34,39)(H,33,35,36)
InChIKeyQJAYBSRSVRQCAB-UHFFFAOYSA-N
XLogP6.66
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
The IUPAC name of 7-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one (CID 149047394) is 7-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one.
What is the SMILES notation for 7-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
The canonical SMILES for 7-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one is O=c1ccc2ccc(Oc3nc(Nc4ccc(N5CCC(N6CCCCC6)CC5)c(F)c4)nc4ccsc34)cc2[nH]1.
What is the InChIKey of 7-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
The InChIKey is QJAYBSRSVRQCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O2S/c32-24-18-21(6-8-27(24)38-15-10-22(11-16-38)37-13-2-1-3-14-37)33-31-35-25-12-17-41-29(25)30(36-31)40-23-7-4-20-5-9-28(39)34-26(20)19-23/h4-9,12,17-19,22H,1-3,10-11,13-16H2,(H,34,39)(H,33,35,36).
What are the key properties of 7-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
7-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one has a molecular weight of 570.69 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one is sourced from PubChem (CID 149047394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).