1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea

C28H25N9O2 — CID 20791522

IUPAC1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea
SMILESCc1ncc(CNC(=O)Nc2cn3ncc(C#N)c(Nc4ccc(Oc5ccccc5)cc4)c3c2C)c(N)n1
InChIInChI=1S/C28H25N9O2/c1-17-24(36-28(38)32-14-20-13-31-18(2)34-27(20)30)16-37-26(17)25(19(12-29)15-33-37)35-21-8-10-23(11-9-21)39-22-6-4-3-5-7-22/h3-11,13,15-16,35H,14H2,1-2H3,(H2,30,31,34)(H2,32,36,38)
InChIKeyJQILGAIDPGHNOK-UHFFFAOYSA-N
MW519.57 g/mol
LogP5.05
Rot. Bonds7

About 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea

1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea (PubChem CID 20791522) has the molecular formula C28H25N9O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea.

Molecular Properties

Compound Name1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea
PubChem CID20791522
Molecular FormulaC28H25N9O2
Molecular Weight519.57 g/mol
Exact Mass519.21
IUPAC Name1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea
SMILESCc1ncc(CNC(=O)Nc2cn3ncc(C#N)c(Nc4ccc(Oc5ccccc5)cc4)c3c2C)c(N)n1
InChIInChI=1S/C28H25N9O2/c1-17-24(36-28(38)32-14-20-13-31-18(2)34-27(20)30)16-37-26(17)25(19(12-29)15-33-37)35-21-8-10-23(11-9-21)39-22-6-4-3-5-7-22/h3-11,13,15-16,35H,14H2,1-2H3,(H2,30,31,34)(H2,32,36,38)
InChIKeyJQILGAIDPGHNOK-UHFFFAOYSA-N
XLogP5.05
TPSA155.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea with MolForge

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Related Compounds

1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea
CID 143026262
2-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]-N-methylacetamide
CID 20791482
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylurea
CID 22179674
[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid
CID 22179455
4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid
CID 22179522
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea
CID 22473182
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea
CID 20791438
2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide
CID 20791656
methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791639
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[4-(dimethylamino)butyl]urea
CID 20791458
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[(2-hydroxycyclohexyl)methyl]urea
CID 20791441
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 20791424

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea?
The IUPAC name of 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea (CID 20791522) is 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea.
What is the SMILES notation for 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea?
The canonical SMILES for 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea is Cc1ncc(CNC(=O)Nc2cn3ncc(C#N)c(Nc4ccc(Oc5ccccc5)cc4)c3c2C)c(N)n1.
What is the InChIKey of 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea?
The InChIKey is JQILGAIDPGHNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9O2/c1-17-24(36-28(38)32-14-20-13-31-18(2)34-27(20)30)16-37-26(17)25(19(12-29)15-33-37)35-21-8-10-23(11-9-21)39-22-6-4-3-5-7-22/h3-11,13,15-16,35H,14H2,1-2H3,(H2,30,31,34)(H2,32,36,38).
What are the key properties of 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea?
1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea has a molecular weight of 519.57 g/mol, XLogP of 5.05, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea is sourced from PubChem (CID 20791522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).