3-fluoro-N-[4-[2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide

C31H32FN5O3 — CID 59614465

About 3-fluoro-N-[4-[2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide

3-fluoro-N-[4-[2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide (PubChem CID 59614465) has the molecular formula C31H32FN5O3 and a molecular weight of 541.63 g/mol. Its IUPAC name is 3-fluoro-N-[4-[2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[4-[2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide
• PubChem CID: 59614465
• Molecular Formula: C31H32FN5O3
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.25
• IUPAC Name: 3-fluoro-N-[4-[2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide
• SMILES: O=C(Nc1ccc(Oc2ccnc(NC[C@@H]3CCCO3)n2)c2ccccc12)c1cc(F)cc(N2CCCCC2)c1
• InChI: InChI=1S/C31H32FN5O3/c32-22-17-21(18-23(19-22)37-14-4-1-5-15-37)30(38)35-27-10-11-28(26-9-3-2-8-25(26)27)40-29-12-13-33-31(36-29)34-20-24-7-6-16-39-24/h2-3,8-13,17-19,24H,1,4-7,14-16,20H2,(H,35,38)(H,33,34,36)/t24-/m0/s1
• InChIKey: NXPMDXLEWOXADP-DEOSSOPVSA-N
• XLogP: 6.39
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide?

The IUPAC name of 3-fluoro-N-[4-[2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide (CID 59614465) is 3-fluoro-N-[4-[2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide.

What is the SMILES notation for 3-fluoro-N-[4-[2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide?

The canonical SMILES for 3-fluoro-N-[4-[2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide is O=C(Nc1ccc(Oc2ccnc(NC[C@@H]3CCCO3)n2)c2ccccc12)c1cc(F)cc(N2CCCCC2)c1.

What is the InChIKey of 3-fluoro-N-[4-[2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide?

The InChIKey is NXPMDXLEWOXADP-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H32FN5O3/c32-22-17-21(18-23(19-22)37-14-4-1-5-15-37)30(38)35-27-10-11-28(26-9-3-2-8-25(26)27)40-29-12-13-33-31(36-29)34-20-24-7-6-16-39-24/h2-3,8-13,17-19,24H,1,4-7,14-16,20H2,(H,35,38)(H,33,34,36)/t24-/m0/s1.

What are the key properties of 3-fluoro-N-[4-[2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide?

3-fluoro-N-[4-[2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide has a molecular weight of 541.63 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[4-[2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide is sourced from PubChem (CID 59614465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).