2-tert-butyl-5-[[7-chloro-6-(4-chloropyrazolo[1,5-a]pyrazin-3-yl)oxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-3-ethylpyrimidin-4-one

C23H23Cl2N9O2 — CID 164559641

About 2-tert-butyl-5-[[7-chloro-6-(4-chloropyrazolo[1,5-a]pyrazin-3-yl)oxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-3-ethylpyrimidin-4-one

2-tert-butyl-5-[[7-chloro-6-(4-chloropyrazolo[1,5-a]pyrazin-3-yl)oxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-3-ethylpyrimidin-4-one (PubChem CID 164559641) has the molecular formula C23H23Cl2N9O2 and a molecular weight of 528.40 g/mol. Its IUPAC name is 2-tert-butyl-5-[[7-chloro-6-(4-chloropyrazolo[1,5-a]pyrazin-3-yl)oxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-3-ethylpyrimidin-4-one.

Molecular Properties

• Compound Name: 2-tert-butyl-5-[[7-chloro-6-(4-chloropyrazolo[1,5-a]pyrazin-3-yl)oxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-3-ethylpyrimidin-4-one
• PubChem CID: 164559641
• Molecular Formula: C23H23Cl2N9O2
• Molecular Weight: 528.40 g/mol
• Exact Mass: 527.14
• IUPAC Name: 2-tert-butyl-5-[[7-chloro-6-(4-chloropyrazolo[1,5-a]pyrazin-3-yl)oxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-3-ethylpyrimidin-4-one
• SMILES: CCn1c(C(C)(C)C)ncc(Nc2nc3ncc(Oc4cnn5ccnc(Cl)c45)c(Cl)c3n2C)c1=O
• InChI: InChI=1S/C23H23Cl2N9O2/c1-6-33-20(35)12(9-28-21(33)23(2,3)4)30-22-31-19-17(32(22)5)15(24)13(10-27-19)36-14-11-29-34-8-7-26-18(25)16(14)34/h7-11H,6H2,1-5H3,(H,27,30,31)
• InChIKey: JIZQRYSHHZWHJO-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 117.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[7-chloro-6-(4-chloropyrazolo[1,5-a]pyrazin-3-yl)oxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-3-ethylpyrimidin-4-one?

The IUPAC name of 2-tert-butyl-5-[[7-chloro-6-(4-chloropyrazolo[1,5-a]pyrazin-3-yl)oxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-3-ethylpyrimidin-4-one (CID 164559641) is 2-tert-butyl-5-[[7-chloro-6-(4-chloropyrazolo[1,5-a]pyrazin-3-yl)oxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-3-ethylpyrimidin-4-one.

What is the SMILES notation for 2-tert-butyl-5-[[7-chloro-6-(4-chloropyrazolo[1,5-a]pyrazin-3-yl)oxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-3-ethylpyrimidin-4-one?

The canonical SMILES for 2-tert-butyl-5-[[7-chloro-6-(4-chloropyrazolo[1,5-a]pyrazin-3-yl)oxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-3-ethylpyrimidin-4-one is CCn1c(C(C)(C)C)ncc(Nc2nc3ncc(Oc4cnn5ccnc(Cl)c45)c(Cl)c3n2C)c1=O.

What is the InChIKey of 2-tert-butyl-5-[[7-chloro-6-(4-chloropyrazolo[1,5-a]pyrazin-3-yl)oxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-3-ethylpyrimidin-4-one?

The InChIKey is JIZQRYSHHZWHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N9O2/c1-6-33-20(35)12(9-28-21(33)23(2,3)4)30-22-31-19-17(32(22)5)15(24)13(10-27-19)36-14-11-29-34-8-7-26-18(25)16(14)34/h7-11H,6H2,1-5H3,(H,27,30,31).

What are the key properties of 2-tert-butyl-5-[[7-chloro-6-(4-chloropyrazolo[1,5-a]pyrazin-3-yl)oxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-3-ethylpyrimidin-4-one?

2-tert-butyl-5-[[7-chloro-6-(4-chloropyrazolo[1,5-a]pyrazin-3-yl)oxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-3-ethylpyrimidin-4-one has a molecular weight of 528.40 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-[[7-chloro-6-(4-chloropyrazolo[1,5-a]pyrazin-3-yl)oxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-3-ethylpyrimidin-4-one is sourced from PubChem (CID 164559641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).