2-[4-[2-(cyclopentylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]ethanone

C33H35FN4O2 — CID 59614440

IUPAC2-[4-[2-(cyclopentylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]ethanone
SMILESCC1CCN(c2cc(F)cc(C(=O)Cc3ccc(Oc4ccnc(NC5CCCC5)n4)c4ccccc34)c2)CC1
InChIInChI=1S/C33H35FN4O2/c1-22-13-16-38(17-14-22)27-19-24(18-25(34)21-27)30(39)20-23-10-11-31(29-9-5-4-8-28(23)29)40-32-12-15-35-33(37-32)36-26-6-2-3-7-26/h4-5,8-12,15,18-19,21-22,26H,2-3,6-7,13-14,16-17,20H2,1H3,(H,35,36,37)
InChIKeyXFYSOQQSTAEBGP-UHFFFAOYSA-N
MW538.67 g/mol
LogP7.58
Rot. Bonds8

About 2-[4-[2-(cyclopentylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]ethanone

2-[4-[2-(cyclopentylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]ethanone (PubChem CID 59614440) has the molecular formula C33H35FN4O2 and a molecular weight of 538.67 g/mol. Its IUPAC name is 2-[4-[2-(cyclopentylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-[2-(cyclopentylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]ethanone
PubChem CID59614440
Molecular FormulaC33H35FN4O2
Molecular Weight538.67 g/mol
Exact Mass538.27
IUPAC Name2-[4-[2-(cyclopentylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]ethanone
SMILESCC1CCN(c2cc(F)cc(C(=O)Cc3ccc(Oc4ccnc(NC5CCCC5)n4)c4ccccc34)c2)CC1
InChIInChI=1S/C33H35FN4O2/c1-22-13-16-38(17-14-22)27-19-24(18-25(34)21-27)30(39)20-23-10-11-31(29-9-5-4-8-28(23)29)40-32-12-15-35-33(37-32)36-26-6-2-3-7-26/h4-5,8-12,15,18-19,21-22,26H,2-3,6-7,13-14,16-17,20H2,1H3,(H,35,36,37)
InChIKeyXFYSOQQSTAEBGP-UHFFFAOYSA-N
XLogP7.58
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(cyclopentylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]ethanone?
The IUPAC name of 2-[4-[2-(cyclopentylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]ethanone (CID 59614440) is 2-[4-[2-(cyclopentylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]ethanone.
What is the SMILES notation for 2-[4-[2-(cyclopentylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]ethanone?
The canonical SMILES for 2-[4-[2-(cyclopentylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]ethanone is CC1CCN(c2cc(F)cc(C(=O)Cc3ccc(Oc4ccnc(NC5CCCC5)n4)c4ccccc34)c2)CC1.
What is the InChIKey of 2-[4-[2-(cyclopentylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]ethanone?
The InChIKey is XFYSOQQSTAEBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O2/c1-22-13-16-38(17-14-22)27-19-24(18-25(34)21-27)30(39)20-23-10-11-31(29-9-5-4-8-28(23)29)40-32-12-15-35-33(37-32)36-26-6-2-3-7-26/h4-5,8-12,15,18-19,21-22,26H,2-3,6-7,13-14,16-17,20H2,1H3,(H,35,36,37).
What are the key properties of 2-[4-[2-(cyclopentylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]ethanone?
2-[4-[2-(cyclopentylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]ethanone has a molecular weight of 538.67 g/mol, XLogP of 7.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(cyclopentylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 59614440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).