1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea

C23H30FN5O3 — CID 91824902

About 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea

1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea (PubChem CID 91824902) has the molecular formula C23H30FN5O3 and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea
• PubChem CID: 91824902
• Molecular Formula: C23H30FN5O3
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.23
• IUPAC Name: 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea
• SMILES: CCNC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1
• InChI: InChI=1S/C23H30FN5O3/c1-3-25-23(30)28-15(2)17-6-8-18(9-7-17)32-19-10-11-29(12-19)21-20(24)22(27-14-26-21)31-13-16-4-5-16/h6-9,14-16,19H,3-5,10-13H2,1-2H3,(H2,25,28,30)/t15-,19?/m0/s1
• InChIKey: IDERNRLYRDOAFW-FUKCDUGKSA-N
• XLogP: 3.44
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea?

The IUPAC name of 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea (CID 91824902) is 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea.

What is the SMILES notation for 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea?

The canonical SMILES for 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea is CCNC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1.

What is the InChIKey of 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea?

The InChIKey is IDERNRLYRDOAFW-FUKCDUGKSA-N. The full InChI is InChI=1S/C23H30FN5O3/c1-3-25-23(30)28-15(2)17-6-8-18(9-7-17)32-19-10-11-29(12-19)21-20(24)22(27-14-26-21)31-13-16-4-5-16/h6-9,14-16,19H,3-5,10-13H2,1-2H3,(H2,25,28,30)/t15-,19?/m0/s1.

What are the key properties of 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea?

1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea has a molecular weight of 443.52 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea is sourced from PubChem (CID 91824902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).