4-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(5-fluoro-6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-2-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-4-hydroxypentanal

C35H35FN14O4 — CID 90820325

IUPAC4-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(5-fluoro-6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-2-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-4-hydroxypentanal
SMILESCOc1ccc(Nc2ncc(C(C=O)CC(C)(O)c3cnc(Nc4cnc(OC)c(F)c4)c(-c4cc(N)nc(C)n4)n3)nc2-c2cc(N)nc(C)n2)cn1
InChIInChI=1S/C35H35FN14O4/c1-17-43-23(9-27(37)45-17)30-32(47-20-6-7-29(53-4)39-12-20)40-14-25(49-30)19(16-51)11-35(3,52)26-15-41-33(48-21-8-22(36)34(54-5)42-13-21)31(50-26)24-10-28(38)46-18(2)44-24/h6-10,12-16,19,52H,11H2,1-5H3,(H,40,47)(H,41,48)(H2,37,43,45)(H2,38,44,46)
InChIKeyVVUOQTBWEHPMAS-UHFFFAOYSA-N
MW734.76 g/mol
LogP3.98
Rot. Bonds13

About 4-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(5-fluoro-6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-2-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-4-hydroxypentanal

4-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(5-fluoro-6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-2-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-4-hydroxypentanal (PubChem CID 90820325) has the molecular formula C35H35FN14O4 and a molecular weight of 734.76 g/mol. Its IUPAC name is 4-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(5-fluoro-6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-2-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-4-hydroxypentanal.

Molecular Properties

Compound Name4-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(5-fluoro-6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-2-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-4-hydroxypentanal
PubChem CID90820325
Molecular FormulaC35H35FN14O4
Molecular Weight734.76 g/mol
Exact Mass734.29
IUPAC Name4-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(5-fluoro-6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-2-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-4-hydroxypentanal
SMILESCOc1ccc(Nc2ncc(C(C=O)CC(C)(O)c3cnc(Nc4cnc(OC)c(F)c4)c(-c4cc(N)nc(C)n4)n3)nc2-c2cc(N)nc(C)n2)cn1
InChIInChI=1S/C35H35FN14O4/c1-17-43-23(9-27(37)45-17)30-32(47-20-6-7-29(53-4)39-12-20)40-14-25(49-30)19(16-51)11-35(3,52)26-15-41-33(48-21-8-22(36)34(54-5)42-13-21)31(50-26)24-10-28(38)46-18(2)44-24/h6-10,12-16,19,52H,11H2,1-5H3,(H,40,47)(H,41,48)(H2,37,43,45)(H2,38,44,46)
InChIKeyVVUOQTBWEHPMAS-UHFFFAOYSA-N
XLogP3.98
TPSA260.76 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.76
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(5-fluoro-6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-2-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-4-hydroxypentanal with MolForge

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Launch Full Analysis

Related Compounds

(1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol;(1R)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol
CID 86766422
2-[5-[4-[Bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]acetaldehyde
CID 87068210
(2R)-2-[(2-amino-7-ethoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(3R)-3-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-1-fluoroheptan-2-ol;(5S)-5-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;3-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]heptan-2-ol;(3R)-3-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(2R)-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-6,6,6-trifluorohexan-1-ol
CID 160036040
(5S)-5-[(2-amino-8-methylpyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;N-tert-butyl-7-methoxy-2-methylpyrido[3,2-d]pyrimidin-4-amine;7-fluoro-4-N-[(3R)-3-methylheptan-3-yl]pyrido[3,2-d]pyrimidine-2,4-diamine;4-N-[(3R)-3-methylheptan-3-yl]pyrido[3,2-d]pyrimidine-2,4-diamine;4-N-[(3S)-3-methylhexan-3-yl]pyrido[3,2-d]pyrimidine-2,4-diamine;4-N-[(2R,5R)-1,1,1-trifluoro-2,5-dimethylnonan-5-yl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 167571930
(2R)-2-[(2-amino-7-ethoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(3R)-3-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-1-fluoroheptan-2-ol;(5S)-5-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(3R)-3-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(3R)-3-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]heptan-2-ol;(2R)-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-6,6,6-trifluorohexan-1-ol
CID 167636084
5-Fluoro-2-propan-2-ylpyridine;methane;5-methoxy-2-propan-2-ylpyridine;5-pentyl-2-propan-2-ylpyridine;5-propan-2-ylpyridin-2-amine;6-propan-2-ylpyridin-3-amine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-ylpyridin-3-ol;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine
CID 157392766
2-amino-4-[[(5R)-2,5-dimethylnon-1-en-5-yl]amino]pyrido[3,2-d]pyrimidin-7-ol;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylundecan-2-one;4-N-[(5R)-2,5-dimethylnon-1-en-5-yl]-7-ethoxypyrido[3,2-d]pyrimidine-2,4-diamine;4-N-[(5R)-2,5-dimethylnon-1-en-5-yl]-7-ethylpyrido[3,2-d]pyrimidine-2,4-diamine;4-N-[(5S)-2,5-dimethylnon-1-en-5-yl]-7-methoxypyrido[3,2-d]pyrimidine-2,4-diamine;4-N-[(5R)-2,5-dimethylnon-1-en-5-yl]-7-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine;4-N-[(4R)-4,7-dimethyloct-7-en-4-yl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 157498902
2-Amino-6-propan-2-ylpyridine-3-carboxylic acid;2,3-dimethyl-6-propan-2-ylpyridine;3,6-dimethyl-2-propan-2-ylpyridine;4,5-dimethyl-2-propan-2-ylpyrimidine;4,6-dimethyl-2-propan-2-ylpyrimidine;3-fluoro-2-methyl-6-propan-2-ylpyridine;3-fluoro-6-methyl-2-propan-2-ylpyridine;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid;3-methoxy-2-methyl-6-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyrazine;2-methyl-6-propan-2-ylpyridine;bis(4-methyl-2-propan-2-ylpyrimidine);4-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid;6-propan-2-ylpyridine-3-carboxylic acid;2-propan-2-ylpyrimidine-5-carboxylic acid
CID 157976598
(2R)-2-[(2-amino-7-ethoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(3R)-3-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-1-fluoroheptan-2-ol;(5S)-5-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(2R)-2-[(2-amino-7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;3-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]heptan-2-ol
CID 158036306
(5R)-5-[(2-amino-7-ethoxypyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;(5R)-5-[(2-amino-7-hydroxypyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;(5R)-5-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;(5R)-5-[(2-amino-7-propan-2-ylpyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;4-N-[(5R)-2,5-dimethylnon-1-en-5-yl]-7-ethylpyrido[3,2-d]pyrimidine-2,4-diamine
CID 159000958
(5R)-5-[(2-amino-7-ethoxypyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;(5R)-5-[(2-amino-7-hydroxypyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;(5S)-5-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyloctan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylundecan-2-one;4-N-[(5R)-2,5-dimethylnon-1-en-5-yl]-7-ethylpyrido[3,2-d]pyrimidine-2,4-diamine;4-N-[(5R)-2,5-dimethylnon-1-en-5-yl]-7-propan-2-ylpyrido[3,2-d]pyrimidine-2,4-diamine
CID 159190136
(5R)-5-[(2-amino-7-ethoxypyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;(5R)-5-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]nonan-2-one;(5R)-5-[(2-amino-7-hydroxypyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;(5S)-5-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one
CID 159778754

Frequently Asked Questions

What is the IUPAC name of 4-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(5-fluoro-6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-2-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-4-hydroxypentanal?
The IUPAC name of 4-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(5-fluoro-6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-2-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-4-hydroxypentanal (CID 90820325) is 4-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(5-fluoro-6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-2-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-4-hydroxypentanal.
What is the SMILES notation for 4-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(5-fluoro-6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-2-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-4-hydroxypentanal?
The canonical SMILES for 4-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(5-fluoro-6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-2-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-4-hydroxypentanal is COc1ccc(Nc2ncc(C(C=O)CC(C)(O)c3cnc(Nc4cnc(OC)c(F)c4)c(-c4cc(N)nc(C)n4)n3)nc2-c2cc(N)nc(C)n2)cn1.
What is the InChIKey of 4-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(5-fluoro-6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-2-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-4-hydroxypentanal?
The InChIKey is VVUOQTBWEHPMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN14O4/c1-17-43-23(9-27(37)45-17)30-32(47-20-6-7-29(53-4)39-12-20)40-14-25(49-30)19(16-51)11-35(3,52)26-15-41-33(48-21-8-22(36)34(54-5)42-13-21)31(50-26)24-10-28(38)46-18(2)44-24/h6-10,12-16,19,52H,11H2,1-5H3,(H,40,47)(H,41,48)(H2,37,43,45)(H2,38,44,46).
What are the key properties of 4-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(5-fluoro-6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-2-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-4-hydroxypentanal?
4-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(5-fluoro-6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-2-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-4-hydroxypentanal has a molecular weight of 734.76 g/mol, XLogP of 3.98, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(5-fluoro-6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-2-[6-(6-amino-2-methylpyrimidin-4-yl)-5-[(6-methoxy-3-pyridinyl)amino]pyrazin-2-yl]-4-hydroxypentanal is sourced from PubChem (CID 90820325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).