1-(4-chlorophenyl)-3-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea

C26H28ClN7O2 — CID 72548616

IUPAC1-(4-chlorophenyl)-3-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
SMILESCN(C)Cc1cc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)nn2c1
InChIInChI=1S/C26H28ClN7O2/c1-32(2)16-18-15-23-25(33-11-13-36-14-12-33)30-24(31-34(23)17-18)19-3-7-21(8-4-19)28-26(35)29-22-9-5-20(27)6-10-22/h3-10,15,17H,11-14,16H2,1-2H3,(H2,28,29,35)
InChIKeyRKAZYMCDWJZSEK-UHFFFAOYSA-N
MW506.01 g/mol
LogP4.59
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea

1-(4-chlorophenyl)-3-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea (PubChem CID 72548616) has the molecular formula C26H28ClN7O2 and a molecular weight of 506.01 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
PubChem CID72548616
Molecular FormulaC26H28ClN7O2
Molecular Weight506.01 g/mol
Exact Mass505.20
IUPAC Name1-(4-chlorophenyl)-3-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
SMILESCN(C)Cc1cc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)nn2c1
InChIInChI=1S/C26H28ClN7O2/c1-32(2)16-18-15-23-25(33-11-13-36-14-12-33)30-24(31-34(23)17-18)19-3-7-21(8-4-19)28-26(35)29-22-9-5-20(27)6-10-22/h3-10,15,17H,11-14,16H2,1-2H3,(H2,28,29,35)
InChIKeyRKAZYMCDWJZSEK-UHFFFAOYSA-N
XLogP4.59
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea (CID 72548616) is 1-(4-chlorophenyl)-3-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea is CN(C)Cc1cc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)nn2c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea?
The InChIKey is RKAZYMCDWJZSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O2/c1-32(2)16-18-15-23-25(33-11-13-36-14-12-33)30-24(31-34(23)17-18)19-3-7-21(8-4-19)28-26(35)29-22-9-5-20(27)6-10-22/h3-10,15,17H,11-14,16H2,1-2H3,(H2,28,29,35).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea?
1-(4-chlorophenyl)-3-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea has a molecular weight of 506.01 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea is sourced from PubChem (CID 72548616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).