N-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]butanamide

C23H30N6O2 — CID 149372125

IUPACN-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cc(CN(C)C)cn3n2)cc1
InChIInChI=1S/C23H30N6O2/c1-4-5-21(30)24-19-8-6-18(7-9-19)22-25-23(28-10-12-31-13-11-28)20-14-17(15-27(2)3)16-29(20)26-22/h6-9,14,16H,4-5,10-13,15H2,1-3H3,(H,24,30)
InChIKeyYJZVLHSRNQGTRI-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.03
Rot. Bonds7

About N-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]butanamide

N-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]butanamide (PubChem CID 149372125) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]butanamide
PubChem CID149372125
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC NameN-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cc(CN(C)C)cn3n2)cc1
InChIInChI=1S/C23H30N6O2/c1-4-5-21(30)24-19-8-6-18(7-9-19)22-25-23(28-10-12-31-13-11-28)20-14-17(15-27(2)3)16-29(20)26-22/h6-9,14,16H,4-5,10-13,15H2,1-3H3,(H,24,30)
InChIKeyYJZVLHSRNQGTRI-UHFFFAOYSA-N
XLogP3.03
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
CID 118084841
1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea
CID 153499684
N-ethyl-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]acetamide
CID 158992814
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
CID 145420462
1-(2-cyanoethyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
CID 145420362
1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
CID 166969861
N-(4-morpholin-4-ylphenyl)pentanamide
CID 2765048
3-[4-(dimethylamino)phenyl]-N-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]propanamide
CID 18272653
N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 832695
1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44600955
N-[2-[[2-(2-hydroxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-4-oxohept-5-ynamide
CID 167209890
N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]butanamide
CID 122354898

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]butanamide?
The IUPAC name of N-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]butanamide (CID 149372125) is N-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]butanamide.
What is the SMILES notation for N-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]butanamide?
The canonical SMILES for N-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]butanamide is CCCC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cc(CN(C)C)cn3n2)cc1.
What is the InChIKey of N-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]butanamide?
The InChIKey is YJZVLHSRNQGTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-4-5-21(30)24-19-8-6-18(7-9-19)22-25-23(28-10-12-31-13-11-28)20-14-17(15-27(2)3)16-29(20)26-22/h6-9,14,16H,4-5,10-13,15H2,1-3H3,(H,24,30).
What are the key properties of N-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]butanamide?
N-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]butanamide has a molecular weight of 422.53 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]butanamide is sourced from PubChem (CID 149372125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).