[5-(6-chloro-5-ethylpyrimidin-4-yl)oxy-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol

C22H22Cl2N4O3 — CID 156815318

About [5-(6-chloro-5-ethylpyrimidin-4-yl)oxy-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol

[5-(6-chloro-5-ethylpyrimidin-4-yl)oxy-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol (PubChem CID 156815318) has the molecular formula C22H22Cl2N4O3 and a molecular weight of 461.35 g/mol. Its IUPAC name is [5-(6-chloro-5-ethylpyrimidin-4-yl)oxy-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [5-(6-chloro-5-ethylpyrimidin-4-yl)oxy-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol
• PubChem CID: 156815318
• Molecular Formula: C22H22Cl2N4O3
• Molecular Weight: 461.35 g/mol
• Exact Mass: 460.11
• IUPAC Name: [5-(6-chloro-5-ethylpyrimidin-4-yl)oxy-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol
• SMILES: CCc1c(Cl)ncnc1Oc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1
• InChI: InChI=1S/C22H22Cl2N4O3/c1-2-17-20(24)26-13-27-21(17)30-15-5-6-19(14(10-15)12-29)28-9-7-16(11-28)31-22-18(23)4-3-8-25-22/h3-6,8,10,13,16,29H,2,7,9,11-12H2,1H3/t16-/m0/s1
• InChIKey: FWIRVFZTNGRWEG-INIZCTEOSA-N
• XLogP: 4.68
• TPSA: 80.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.35
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-(6-chloro-5-ethylpyrimidin-4-yl)oxy-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol?

The IUPAC name of [5-(6-chloro-5-ethylpyrimidin-4-yl)oxy-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol (CID 156815318) is [5-(6-chloro-5-ethylpyrimidin-4-yl)oxy-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol.

What is the SMILES notation for [5-(6-chloro-5-ethylpyrimidin-4-yl)oxy-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol?

The canonical SMILES for [5-(6-chloro-5-ethylpyrimidin-4-yl)oxy-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol is CCc1c(Cl)ncnc1Oc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1.

What is the InChIKey of [5-(6-chloro-5-ethylpyrimidin-4-yl)oxy-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol?

The InChIKey is FWIRVFZTNGRWEG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3/c1-2-17-20(24)26-13-27-21(17)30-15-5-6-19(14(10-15)12-29)28-9-7-16(11-28)31-22-18(23)4-3-8-25-22/h3-6,8,10,13,16,29H,2,7,9,11-12H2,1H3/t16-/m0/s1.

What are the key properties of [5-(6-chloro-5-ethylpyrimidin-4-yl)oxy-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol?

[5-(6-chloro-5-ethylpyrimidin-4-yl)oxy-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol has a molecular weight of 461.35 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-chloro-5-ethylpyrimidin-4-yl)oxy-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol is sourced from PubChem (CID 156815318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).