2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-1-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)imidazo[4,5-b]pyridine-2,6-diamine

C22H20ClN9O — CID 129228535

IUPAC2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-1-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)imidazo[4,5-b]pyridine-2,6-diamine
SMILESCc1cc(Nc2cnc3nc(NCc4ccc(Oc5ncc(Cl)cn5)cc4)n(C)c3c2)n[nH]1
InChIInChI=1S/C22H20ClN9O/c1-13-7-19(31-30-13)28-16-8-18-20(24-12-16)29-21(32(18)2)25-9-14-3-5-17(6-4-14)33-22-26-10-15(23)11-27-22/h3-8,10-12H,9H2,1-2H3,(H,24,25,29)(H2,28,30,31)
InChIKeyZGPJLRORVLADIE-UHFFFAOYSA-N
MW461.92 g/mol
LogP4.59
Rot. Bonds7

About 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-1-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)imidazo[4,5-b]pyridine-2,6-diamine

2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-1-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)imidazo[4,5-b]pyridine-2,6-diamine (PubChem CID 129228535) has the molecular formula C22H20ClN9O and a molecular weight of 461.92 g/mol. Its IUPAC name is 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-1-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)imidazo[4,5-b]pyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-1-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)imidazo[4,5-b]pyridine-2,6-diamine
PubChem CID129228535
Molecular FormulaC22H20ClN9O
Molecular Weight461.92 g/mol
Exact Mass461.15
IUPAC Name2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-1-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)imidazo[4,5-b]pyridine-2,6-diamine
SMILESCc1cc(Nc2cnc3nc(NCc4ccc(Oc5ncc(Cl)cn5)cc4)n(C)c3c2)n[nH]1
InChIInChI=1S/C22H20ClN9O/c1-13-7-19(31-30-13)28-16-8-18-20(24-12-16)29-21(32(18)2)25-9-14-3-5-17(6-4-14)33-22-26-10-15(23)11-27-22/h3-8,10-12H,9H2,1-2H3,(H,24,25,29)(H2,28,30,31)
InChIKeyZGPJLRORVLADIE-UHFFFAOYSA-N
XLogP4.59
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.92
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-1-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)imidazo[4,5-b]pyridine-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-1-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)imidazo[4,5-b]pyridine-2,6-diamine?
The IUPAC name of 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-1-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)imidazo[4,5-b]pyridine-2,6-diamine (CID 129228535) is 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-1-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)imidazo[4,5-b]pyridine-2,6-diamine.
What is the SMILES notation for 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-1-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)imidazo[4,5-b]pyridine-2,6-diamine?
The canonical SMILES for 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-1-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)imidazo[4,5-b]pyridine-2,6-diamine is Cc1cc(Nc2cnc3nc(NCc4ccc(Oc5ncc(Cl)cn5)cc4)n(C)c3c2)n[nH]1.
What is the InChIKey of 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-1-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)imidazo[4,5-b]pyridine-2,6-diamine?
The InChIKey is ZGPJLRORVLADIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN9O/c1-13-7-19(31-30-13)28-16-8-18-20(24-12-16)29-21(32(18)2)25-9-14-3-5-17(6-4-14)33-22-26-10-15(23)11-27-22/h3-8,10-12H,9H2,1-2H3,(H,24,25,29)(H2,28,30,31).
What are the key properties of 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-1-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)imidazo[4,5-b]pyridine-2,6-diamine?
2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-1-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)imidazo[4,5-b]pyridine-2,6-diamine has a molecular weight of 461.92 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-1-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)imidazo[4,5-b]pyridine-2,6-diamine is sourced from PubChem (CID 129228535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).