4-amino-6-[[(1S)-1-(4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenoxypropyl]amino]pyrimidine-5-carbonitrile

C26H24N8O2 — CID 129012382

IUPAC4-amino-6-[[(1S)-1-(4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenoxypropyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1N[C@@H](CCOc1ccccc1)C1Nn2cccc2C(=O)N1c1ccccc1
InChIInChI=1S/C26H24N8O2/c27-16-20-23(28)29-17-30-24(20)31-21(13-15-36-19-10-5-2-6-11-19)25-32-33-14-7-12-22(33)26(35)34(25)18-8-3-1-4-9-18/h1-12,14,17,21,25,32H,13,15H2,(H3,28,29,30,31)/t21-,25?/m0/s1
InChIKeyINPUCTCMHDSGCQ-BWDMCYIDSA-N
MW480.53 g/mol
LogP3.21
Rot. Bonds8

About 4-amino-6-[[(1S)-1-(4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenoxypropyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-(4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenoxypropyl]amino]pyrimidine-5-carbonitrile (PubChem CID 129012382) has the molecular formula C26H24N8O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-(4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenoxypropyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-(4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenoxypropyl]amino]pyrimidine-5-carbonitrile
PubChem CID129012382
Molecular FormulaC26H24N8O2
Molecular Weight480.53 g/mol
Exact Mass480.20
IUPAC Name4-amino-6-[[(1S)-1-(4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenoxypropyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1N[C@@H](CCOc1ccccc1)C1Nn2cccc2C(=O)N1c1ccccc1
InChIInChI=1S/C26H24N8O2/c27-16-20-23(28)29-17-30-24(20)31-21(13-15-36-19-10-5-2-6-11-19)25-32-33-14-7-12-22(33)26(35)34(25)18-8-3-1-4-9-18/h1-12,14,17,21,25,32H,13,15H2,(H3,28,29,30,31)/t21-,25?/m0/s1
InChIKeyINPUCTCMHDSGCQ-BWDMCYIDSA-N
XLogP3.21
TPSA134.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-amino-6-[[(1S)-1-(4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenoxypropyl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

2-[(1S)-1-[[6-amino-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 129012420
4-amino-N-(3-fluoro-4-hydroxyphenyl)-6-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide
CID 129012402
2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 129012416
N-(4-methoxyphenyl)-1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-piperidinamine
CID 24816834
N-methyl-4-[4-[[7-methyl-8-oxo-9-[3-(prop-2-enoylamino)phenyl]purin-2-yl]amino]phenoxy]pyridine-2-carboxamide
CID 77844057
N-[4-[1-(pyrimidine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57511015
2-(((4-(Difluoromethoxy)-2-fluorophenyl)amino)methyl)-5-(pyridin-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5h)-one
CID 118575167
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
2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 129012384
2-[(1S)-1-[[6-amino-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 129012419
3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 129012425
2-(((4-(Difluoromethoxy)-2-fluorophenyl)amino)methyl)-5-(5-methylpyridin-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5h)-one
CID 118575168

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-(4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenoxypropyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-(4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenoxypropyl]amino]pyrimidine-5-carbonitrile (CID 129012382) is 4-amino-6-[[(1S)-1-(4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenoxypropyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-(4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenoxypropyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-(4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenoxypropyl]amino]pyrimidine-5-carbonitrile is N#Cc1c(N)ncnc1N[C@@H](CCOc1ccccc1)C1Nn2cccc2C(=O)N1c1ccccc1.
What is the InChIKey of 4-amino-6-[[(1S)-1-(4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenoxypropyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is INPUCTCMHDSGCQ-BWDMCYIDSA-N. The full InChI is InChI=1S/C26H24N8O2/c27-16-20-23(28)29-17-30-24(20)31-21(13-15-36-19-10-5-2-6-11-19)25-32-33-14-7-12-22(33)26(35)34(25)18-8-3-1-4-9-18/h1-12,14,17,21,25,32H,13,15H2,(H3,28,29,30,31)/t21-,25?/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-(4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenoxypropyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-(4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenoxypropyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 480.53 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-(4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-phenoxypropyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 129012382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).