4-amino-6-[[(1S)-1-[4-[N-[2-(dimethylamino)ethyl]-3-fluoro-5-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C24H27FN10O — CID 78324698

IUPAC4-amino-6-[[(1S)-1-[4-[N-[2-(dimethylamino)ethyl]-3-fluoro-5-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1ccn2nc([C@H](C)Nc3ncnc(N)c3C#N)nc(N(CCN(C)C)c3cc(O)cc(F)c3)c12
InChIInChI=1S/C24H27FN10O/c1-14-5-6-35-20(14)24(34(8-7-33(3)4)17-9-16(25)10-18(36)11-17)31-22(32-35)15(2)30-23-19(12-26)21(27)28-13-29-23/h5-6,9-11,13,15,36H,7-8H2,1-4H3,(H3,27,28,29,30)/t15-/m0/s1
InChIKeyDNUXYEFDSDPTMD-HNNXBMFYSA-N
MW490.55 g/mol
LogP3.00
Rot. Bonds8

About 4-amino-6-[[(1S)-1-[4-[N-[2-(dimethylamino)ethyl]-3-fluoro-5-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[4-[N-[2-(dimethylamino)ethyl]-3-fluoro-5-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 78324698) has the molecular formula C24H27FN10O and a molecular weight of 490.55 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[4-[N-[2-(dimethylamino)ethyl]-3-fluoro-5-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[4-[N-[2-(dimethylamino)ethyl]-3-fluoro-5-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID78324698
Molecular FormulaC24H27FN10O
Molecular Weight490.55 g/mol
Exact Mass490.24
IUPAC Name4-amino-6-[[(1S)-1-[4-[N-[2-(dimethylamino)ethyl]-3-fluoro-5-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1ccn2nc([C@H](C)Nc3ncnc(N)c3C#N)nc(N(CCN(C)C)c3cc(O)cc(F)c3)c12
InChIInChI=1S/C24H27FN10O/c1-14-5-6-35-20(14)24(34(8-7-33(3)4)17-9-16(25)10-18(36)11-17)31-22(32-35)15(2)30-23-19(12-26)21(27)28-13-29-23/h5-6,9-11,13,15,36H,7-8H2,1-4H3,(H3,27,28,29,30)/t15-/m0/s1
InChIKeyDNUXYEFDSDPTMD-HNNXBMFYSA-N
XLogP3.00
TPSA144.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-amino-6-[[(1S)-1-[4-[N-[2-(dimethylamino)ethyl]-3-fluoro-5-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[4-[N-[2-(dimethylamino)ethyl]-3-fluoro-5-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[4-[N-[2-(dimethylamino)ethyl]-3-fluoro-5-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 78324698) is 4-amino-6-[[(1S)-1-[4-[N-[2-(dimethylamino)ethyl]-3-fluoro-5-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[4-[N-[2-(dimethylamino)ethyl]-3-fluoro-5-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[4-[N-[2-(dimethylamino)ethyl]-3-fluoro-5-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3C#N)nc(N(CCN(C)C)c3cc(O)cc(F)c3)c12.
What is the InChIKey of 4-amino-6-[[(1S)-1-[4-[N-[2-(dimethylamino)ethyl]-3-fluoro-5-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is DNUXYEFDSDPTMD-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27FN10O/c1-14-5-6-35-20(14)24(34(8-7-33(3)4)17-9-16(25)10-18(36)11-17)31-22(32-35)15(2)30-23-19(12-26)21(27)28-13-29-23/h5-6,9-11,13,15,36H,7-8H2,1-4H3,(H3,27,28,29,30)/t15-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[4-[N-[2-(dimethylamino)ethyl]-3-fluoro-5-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[4-[N-[2-(dimethylamino)ethyl]-3-fluoro-5-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 490.55 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[4-[N-[2-(dimethylamino)ethyl]-3-fluoro-5-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78324698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).