tert-butyl N-[(2S)-1-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]anilino]-1-oxopropan-2-yl]carbamate

C31H34FN5O5 — CID 90907553

About tert-butyl N-[(2S)-1-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]anilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 90907553) has the molecular formula C31H34FN5O5 and a molecular weight of 575.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]anilino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 90907553
• Molecular Formula: C31H34FN5O5
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.25
• IUPAC Name: tert-butyl N-[(2S)-1-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]anilino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2oc3ncnc(N4CCC(O)CC4)c3c2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C31H34FN5O5/c1-18(35-30(40)42-31(2,3)4)28(39)36-22-11-7-20(8-12-22)26-24(19-5-9-21(32)10-6-19)25-27(33-17-34-29(25)41-26)37-15-13-23(38)14-16-37/h5-12,17-18,23,38H,13-16H2,1-4H3,(H,35,40)(H,36,39)/t18-/m0/s1
• InChIKey: XBRNMPYLZUARCJ-SFHVURJKSA-N
• XLogP: 5.51
• TPSA: 129.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]anilino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]anilino]-1-oxopropan-2-yl]carbamate (CID 90907553) is tert-butyl N-[(2S)-1-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]anilino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]anilino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]anilino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2oc3ncnc(N4CCC(O)CC4)c3c2-c2ccc(F)cc2)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]anilino]-1-oxopropan-2-yl]carbamate?

The InChIKey is XBRNMPYLZUARCJ-SFHVURJKSA-N. The full InChI is InChI=1S/C31H34FN5O5/c1-18(35-30(40)42-31(2,3)4)28(39)36-22-11-7-20(8-12-22)26-24(19-5-9-21(32)10-6-19)25-27(33-17-34-29(25)41-26)37-15-13-23(38)14-16-37/h5-12,17-18,23,38H,13-16H2,1-4H3,(H,35,40)(H,36,39)/t18-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]anilino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 575.64 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90907553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).