1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylazetidin-3-yl)urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylpyrrolidin-3-yl)urea;bis(1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-yl)urea)

C91H88Cl4N30O6 — CID 159515861

About 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylazetidin-3-yl)urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylpyrrolidin-3-yl)urea;bis(1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-yl)urea)

1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylazetidin-3-yl)urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylpyrrolidin-3-yl)urea;bis(1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-yl)urea) (PubChem CID 159515861) has the molecular formula C91H88Cl4N30O6 and a molecular weight of 1839.72 g/mol. Its IUPAC name is 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylazetidin-3-yl)urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylpyrrolidin-3-yl)urea;bis(1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-yl)urea).

Molecular Properties

• Compound Name: 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylazetidin-3-yl)urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylpyrrolidin-3-yl)urea;bis(1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-yl)urea)
• PubChem CID: 159515861
• Molecular Formula: C91H88Cl4N30O6
• Molecular Weight: 1839.72 g/mol
• Exact Mass: 1836.63
• IUPAC Name: 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylazetidin-3-yl)urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylpyrrolidin-3-yl)urea;bis(1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-yl)urea)
• SMILES: CN1CC(NC(=O)Nc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)C1.CN1CCC(NC(=O)Nc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)C1.Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3[nH]ncc3c2)nc1NC(=O)NC1CCOCC1.Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3[nH]ncc3c2)nc1NC(=O)NC1CCOCC1
• InChI: InChI=1S/C23H23ClN8O.2C23H22ClN7O2.C22H21ClN8O/c1-32-8-7-16(12-32)27-23(33)30-22-21(25)28-19(13-5-3-2-4-6-13)20(29-22)14-9-15-11-26-31-18(15)17(24)10-14;2*24-17-11-14(10-15-12-26-31-18(15)17)20-19(13-4-2-1-3-5-13)28-21(25)22(29-20)30-23(32)27-16-6-8-33-9-7-16;1-31-10-15(11-31)26-22(32)29-21-20(24)27-18(12-5-3-2-4-6-12)19(28-21)13-7-14-9-25-30-17(14)16(23)8-13/h2-6,9-11,16H,7-8,12H2,1H3,(H2,25,28)(H,26,31)(H2,27,29,30,33);2*1-5,10-12,16H,6-9H2,(H2,25,28)(H,26,31)(H2,27,29,30,32);2-9,15H,10-11H2,1H3,(H2,24,27)(H,25,30)(H2,26,28,29,32)
• InChIKey: MBENKTHECUREQC-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 511.38 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1839.72
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylazetidin-3-yl)urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylpyrrolidin-3-yl)urea;bis(1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-yl)urea)?

The IUPAC name of 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylazetidin-3-yl)urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylpyrrolidin-3-yl)urea;bis(1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-yl)urea) (CID 159515861) is 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylazetidin-3-yl)urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylpyrrolidin-3-yl)urea;bis(1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-yl)urea).

What is the SMILES notation for 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylazetidin-3-yl)urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylpyrrolidin-3-yl)urea;bis(1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-yl)urea)?

The canonical SMILES for 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylazetidin-3-yl)urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylpyrrolidin-3-yl)urea;bis(1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-yl)urea) is CN1CC(NC(=O)Nc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)C1.CN1CCC(NC(=O)Nc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)C1.Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3[nH]ncc3c2)nc1NC(=O)NC1CCOCC1.Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3[nH]ncc3c2)nc1NC(=O)NC1CCOCC1.

What is the InChIKey of 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylazetidin-3-yl)urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylpyrrolidin-3-yl)urea;bis(1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-yl)urea)?

The InChIKey is MBENKTHECUREQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN8O.2C23H22ClN7O2.C22H21ClN8O/c1-32-8-7-16(12-32)27-23(33)30-22-21(25)28-19(13-5-3-2-4-6-13)20(29-22)14-9-15-11-26-31-18(15)17(24)10-14;2*24-17-11-14(10-15-12-26-31-18(15)17)20-19(13-4-2-1-3-5-13)28-21(25)22(29-20)30-23(32)27-16-6-8-33-9-7-16;1-31-10-15(11-31)26-22(32)29-21-20(24)27-18(12-5-3-2-4-6-12)19(28-21)13-7-14-9-25-30-17(14)16(23)8-13/h2-6,9-11,16H,7-8,12H2,1H3,(H2,25,28)(H,26,31)(H2,27,29,30,33);2*1-5,10-12,16H,6-9H2,(H2,25,28)(H,26,31)(H2,27,29,30,32);2-9,15H,10-11H2,1H3,(H2,24,27)(H,25,30)(H2,26,28,29,32).

What are the key properties of 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylazetidin-3-yl)urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylpyrrolidin-3-yl)urea;bis(1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-yl)urea)?

1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylazetidin-3-yl)urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylpyrrolidin-3-yl)urea;bis(1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-yl)urea) has a molecular weight of 1839.72 g/mol, XLogP of 15.55, 16 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylazetidin-3-yl)urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(1-methylpyrrolidin-3-yl)urea;bis(1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-yl)urea) is sourced from PubChem (CID 159515861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).