1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]urea

C26H17Cl2N9O2 — CID 118596707

About 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]urea

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]urea (PubChem CID 118596707) has the molecular formula C26H17Cl2N9O2 and a molecular weight of 558.39 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]urea
• PubChem CID: 118596707
• Molecular Formula: C26H17Cl2N9O2
• Molecular Weight: 558.39 g/mol
• Exact Mass: 557.09
• IUPAC Name: 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]urea
• SMILES: N#Cc1cnn(-c2ccc(Cl)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cc(Cl)cnc4N)cc3)nc2)c1
• InChI: InChI=1S/C26H17Cl2N9O2/c27-17-3-6-23(37-14-15(9-29)10-34-37)22(8-17)36-25(38)35-19-12-32-26(33-13-19)39-20-4-1-16(2-5-20)21-7-18(28)11-31-24(21)30/h1-8,10-14H,(H2,30,31)(H2,35,36,38)
• InChIKey: LLBRVUFKIWTBPF-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 156.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.39
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]urea?

The IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]urea (CID 118596707) is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]urea.

What is the SMILES notation for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]urea?

The canonical SMILES for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]urea is N#Cc1cnn(-c2ccc(Cl)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cc(Cl)cnc4N)cc3)nc2)c1.

What is the InChIKey of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]urea?

The InChIKey is LLBRVUFKIWTBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2N9O2/c27-17-3-6-23(37-14-15(9-29)10-34-37)22(8-17)36-25(38)35-19-12-32-26(33-13-19)39-20-4-1-16(2-5-20)21-7-18(28)11-31-24(21)30/h1-8,10-14H,(H2,30,31)(H2,35,36,38).

What are the key properties of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]urea?

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]urea has a molecular weight of 558.39 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]urea is sourced from PubChem (CID 118596707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).