4-amino-6-[1-[4-[3-[2-(dimethylamino)ethylamino]phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C24H28N10O — CID 90345176

IUPAC4-amino-6-[1-[4-[3-[2-(dimethylamino)ethylamino]phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCc1ccn2nc(C(C)Nc3ncnc(N)c3C#N)nc(Oc3cccc(NCCN(C)C)c3)c12
InChIInChI=1S/C24H28N10O/c1-15-8-10-34-20(15)24(35-18-7-5-6-17(12-18)27-9-11-33(3)4)31-22(32-34)16(2)30-23-19(13-25)21(26)28-14-29-23/h5-8,10,12,14,16,27H,9,11H2,1-4H3,(H3,26,28,29,30)
InChIKeyWTOSEJPMHRYYOP-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.22
Rot. Bonds9

About 4-amino-6-[1-[4-[3-[2-(dimethylamino)ethylamino]phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[1-[4-[3-[2-(dimethylamino)ethylamino]phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90345176) has the molecular formula C24H28N10O and a molecular weight of 472.56 g/mol. Its IUPAC name is 4-amino-6-[1-[4-[3-[2-(dimethylamino)ethylamino]phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[1-[4-[3-[2-(dimethylamino)ethylamino]phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID90345176
Molecular FormulaC24H28N10O
Molecular Weight472.56 g/mol
Exact Mass472.24
IUPAC Name4-amino-6-[1-[4-[3-[2-(dimethylamino)ethylamino]phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCc1ccn2nc(C(C)Nc3ncnc(N)c3C#N)nc(Oc3cccc(NCCN(C)C)c3)c12
InChIInChI=1S/C24H28N10O/c1-15-8-10-34-20(15)24(35-18-7-5-6-17(12-18)27-9-11-33(3)4)31-22(32-34)16(2)30-23-19(13-25)21(26)28-14-29-23/h5-8,10,12,14,16,27H,9,11H2,1-4H3,(H3,26,28,29,30)
InChIKeyWTOSEJPMHRYYOP-UHFFFAOYSA-N
XLogP3.22
TPSA142.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-amino-6-[1-[4-[3-[2-(dimethylamino)ethylamino]phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-amino-6-[[(1S)-1-[4-(3-hydroxyphenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 78322822
4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90345147
4-amino-6-[1-[4-[3-cyano-5-(3-hydroxypropoxy)phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90345027
4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[(3-hydroxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90344688
4-amino-6-[[(1S)-1-[5-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90345150
(2S)-2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-hydroxyphenyl)propanamide
CID 78321889
4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 78321887
4-amino-6-[1-[5-bromo-4-(oxan-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90344682
3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide
CID 90344708
CID 90345391
CID 90345391
4-amino-6-[[(1S)-1-[3-chloro-5-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 170069265
4-amino-6-[[(1S)-1-(3-fluoro-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 170069070

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[4-[3-[2-(dimethylamino)ethylamino]phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[1-[4-[3-[2-(dimethylamino)ethylamino]phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 90345176) is 4-amino-6-[1-[4-[3-[2-(dimethylamino)ethylamino]phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[1-[4-[3-[2-(dimethylamino)ethylamino]phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[1-[4-[3-[2-(dimethylamino)ethylamino]phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile is Cc1ccn2nc(C(C)Nc3ncnc(N)c3C#N)nc(Oc3cccc(NCCN(C)C)c3)c12.
What is the InChIKey of 4-amino-6-[1-[4-[3-[2-(dimethylamino)ethylamino]phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is WTOSEJPMHRYYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N10O/c1-15-8-10-34-20(15)24(35-18-7-5-6-17(12-18)27-9-11-33(3)4)31-22(32-34)16(2)30-23-19(13-25)21(26)28-14-29-23/h5-8,10,12,14,16,27H,9,11H2,1-4H3,(H3,26,28,29,30).
What are the key properties of 4-amino-6-[1-[4-[3-[2-(dimethylamino)ethylamino]phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[1-[4-[3-[2-(dimethylamino)ethylamino]phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 472.56 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[4-[3-[2-(dimethylamino)ethylamino]phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90345176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).