2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

C28H23F2N9O2 — CID 129012380

IUPAC2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESN#Cc1ccn2c1C(=O)N(c1cc(F)cc(F)c1)C([C@H](CCOCc1ccccc1)Nc1ncnc(N)c1C#N)N2
InChIInChI=1S/C28H23F2N9O2/c29-19-10-20(30)12-21(11-19)39-27(37-38-8-6-18(13-31)24(38)28(39)40)23(7-9-41-15-17-4-2-1-3-5-17)36-26-22(14-32)25(33)34-16-35-26/h1-6,8,10-12,16,23,27,37H,7,9,15H2,(H3,33,34,35,36)/t23-,27?/m0/s1
InChIKeyASXZZSOKRRAEHY-DCCUJTHKSA-N
MW555.55 g/mol
LogP3.50
Rot. Bonds9

About 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (PubChem CID 129012380) has the molecular formula C28H23F2N9O2 and a molecular weight of 555.55 g/mol. Its IUPAC name is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.

Molecular Properties

Compound Name2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
PubChem CID129012380
Molecular FormulaC28H23F2N9O2
Molecular Weight555.55 g/mol
Exact Mass555.19
IUPAC Name2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESN#Cc1ccn2c1C(=O)N(c1cc(F)cc(F)c1)C([C@H](CCOCc1ccccc1)Nc1ncnc(N)c1C#N)N2
InChIInChI=1S/C28H23F2N9O2/c29-19-10-20(30)12-21(11-19)39-27(37-38-8-6-18(13-31)24(38)28(39)40)23(7-9-41-15-17-4-2-1-3-5-17)36-26-22(14-32)25(33)34-16-35-26/h1-6,8,10-12,16,23,27,37H,7,9,15H2,(H3,33,34,35,36)/t23-,27?/m0/s1
InChIKeyASXZZSOKRRAEHY-DCCUJTHKSA-N
XLogP3.50
TPSA157.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (CID 129012380) is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.
What is the SMILES notation for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The canonical SMILES for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is N#Cc1ccn2c1C(=O)N(c1cc(F)cc(F)c1)C([C@H](CCOCc1ccccc1)Nc1ncnc(N)c1C#N)N2.
What is the InChIKey of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The InChIKey is ASXZZSOKRRAEHY-DCCUJTHKSA-N. The full InChI is InChI=1S/C28H23F2N9O2/c29-19-10-20(30)12-21(11-19)39-27(37-38-8-6-18(13-31)24(38)28(39)40)23(7-9-41-15-17-4-2-1-3-5-17)36-26-22(14-32)25(33)34-16-35-26/h1-6,8,10-12,16,23,27,37H,7,9,15H2,(H3,33,34,35,36)/t23-,27?/m0/s1.
What are the key properties of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile has a molecular weight of 555.55 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is sourced from PubChem (CID 129012380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).