5-(6-aminopyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;(2S,6R)-4-(6-chloro-2-methoxy-3-pyridinyl)-2,6-dimethyl-1-(oxetan-3-yl)piperazine;5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C62H75ClN14O8 — CID 162165233

IUPAC5-(6-aminopyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;(2S,6R)-4-(6-chloro-2-methoxy-3-pyridinyl)-2,6-dimethyl-1-(oxetan-3-yl)piperazine;5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1nc(Cl)ccc1N1C[C@@H](C)N(C2COC2)[C@@H](C)C1.COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1N1C[C@@H](C)N(C2COC2)[C@@H](C)C1.N#Cc1cc(-c2cc(N)ncn2)ccc1OC1CCOCC1
InChIInChI=1S/C31H37N7O4.C16H16N4O2.C15H22ClN3O2/c1-20-15-37(16-21(2)38(20)24-17-41-18-24)27-5-7-29(36-31(27)39-3)35-30-13-26(33-19-34-30)22-4-6-28(23(12-22)14-32)42-25-8-10-40-11-9-25;17-9-12-7-11(14-8-16(18)20-10-19-14)1-2-15(12)22-13-3-5-21-6-4-13;1-10-6-18(7-11(2)19(10)12-8-21-9-12)13-4-5-14(16)17-15(13)20-3/h4-7,12-13,19-21,24-25H,8-11,15-18H2,1-3H3,(H,33,34,35,36);1-2,7-8,10,13H,3-6H2,(H2,18,19,20);4-5,10-12H,6-9H2,1-3H3/t20-,21+;;10-,11+
InChIKeyZNANUOJOLFPIFI-OCVWRITPSA-N
MW1179.82 g/mol
LogP8.21
Rot. Bonds14

About 5-(6-aminopyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;(2S,6R)-4-(6-chloro-2-methoxy-3-pyridinyl)-2,6-dimethyl-1-(oxetan-3-yl)piperazine;5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-(6-aminopyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;(2S,6R)-4-(6-chloro-2-methoxy-3-pyridinyl)-2,6-dimethyl-1-(oxetan-3-yl)piperazine;5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 162165233) has the molecular formula C62H75ClN14O8 and a molecular weight of 1179.82 g/mol. Its IUPAC name is 5-(6-aminopyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;(2S,6R)-4-(6-chloro-2-methoxy-3-pyridinyl)-2,6-dimethyl-1-(oxetan-3-yl)piperazine;5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-(6-aminopyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;(2S,6R)-4-(6-chloro-2-methoxy-3-pyridinyl)-2,6-dimethyl-1-(oxetan-3-yl)piperazine;5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID162165233
Molecular FormulaC62H75ClN14O8
Molecular Weight1179.82 g/mol
Exact Mass1178.56
IUPAC Name5-(6-aminopyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;(2S,6R)-4-(6-chloro-2-methoxy-3-pyridinyl)-2,6-dimethyl-1-(oxetan-3-yl)piperazine;5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1nc(Cl)ccc1N1C[C@@H](C)N(C2COC2)[C@@H](C)C1.COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1N1C[C@@H](C)N(C2COC2)[C@@H](C)C1.N#Cc1cc(-c2cc(N)ncn2)ccc1OC1CCOCC1
InChIInChI=1S/C31H37N7O4.C16H16N4O2.C15H22ClN3O2/c1-20-15-37(16-21(2)38(20)24-17-41-18-24)27-5-7-29(36-31(27)39-3)35-30-13-26(33-19-34-30)22-4-6-28(23(12-22)14-32)42-25-8-10-40-11-9-25;17-9-12-7-11(14-8-16(18)20-10-19-14)1-2-15(12)22-13-3-5-21-6-4-13;1-10-6-18(7-11(2)19(10)12-8-21-9-12)13-4-5-14(16)17-15(13)20-3/h4-7,12-13,19-21,24-25H,8-11,15-18H2,1-3H3,(H,33,34,35,36);1-2,7-8,10,13H,3-6H2,(H2,18,19,20);4-5,10-12H,6-9H2,1-3H3/t20-,21+;;10-,11+
InChIKeyZNANUOJOLFPIFI-OCVWRITPSA-N
XLogP8.21
TPSA249.77 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.82
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-(6-aminopyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;(2S,6R)-4-(6-chloro-2-methoxy-3-pyridinyl)-2,6-dimethyl-1-(oxetan-3-yl)piperazine;5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[[5-[3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(4-oxocyclohexyl)oxybenzonitrile
CID 175022347
5-[6-[[6-methoxy-5-(2-oxa-5-azabicyclo[2.2.2]oct-1(6)-ene-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 166648520
2-[1-[(2R)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(3R)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138562101
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138562152
2-[3-fluoro-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 166648430
5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile
CID 138562515
2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(2R)-2,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561999
2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 166643830
2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138571335
2-[(4S)-3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 150947593
2-[1-[(2R)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561996
5-[2-[[6-methoxy-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 138576539

Frequently Asked Questions

What is the IUPAC name of 5-(6-aminopyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;(2S,6R)-4-(6-chloro-2-methoxy-3-pyridinyl)-2,6-dimethyl-1-(oxetan-3-yl)piperazine;5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-(6-aminopyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;(2S,6R)-4-(6-chloro-2-methoxy-3-pyridinyl)-2,6-dimethyl-1-(oxetan-3-yl)piperazine;5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 162165233) is 5-(6-aminopyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;(2S,6R)-4-(6-chloro-2-methoxy-3-pyridinyl)-2,6-dimethyl-1-(oxetan-3-yl)piperazine;5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-(6-aminopyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;(2S,6R)-4-(6-chloro-2-methoxy-3-pyridinyl)-2,6-dimethyl-1-(oxetan-3-yl)piperazine;5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-(6-aminopyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;(2S,6R)-4-(6-chloro-2-methoxy-3-pyridinyl)-2,6-dimethyl-1-(oxetan-3-yl)piperazine;5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1nc(Cl)ccc1N1C[C@@H](C)N(C2COC2)[C@@H](C)C1.COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1N1C[C@@H](C)N(C2COC2)[C@@H](C)C1.N#Cc1cc(-c2cc(N)ncn2)ccc1OC1CCOCC1.
What is the InChIKey of 5-(6-aminopyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;(2S,6R)-4-(6-chloro-2-methoxy-3-pyridinyl)-2,6-dimethyl-1-(oxetan-3-yl)piperazine;5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is ZNANUOJOLFPIFI-OCVWRITPSA-N. The full InChI is InChI=1S/C31H37N7O4.C16H16N4O2.C15H22ClN3O2/c1-20-15-37(16-21(2)38(20)24-17-41-18-24)27-5-7-29(36-31(27)39-3)35-30-13-26(33-19-34-30)22-4-6-28(23(12-22)14-32)42-25-8-10-40-11-9-25;17-9-12-7-11(14-8-16(18)20-10-19-14)1-2-15(12)22-13-3-5-21-6-4-13;1-10-6-18(7-11(2)19(10)12-8-21-9-12)13-4-5-14(16)17-15(13)20-3/h4-7,12-13,19-21,24-25H,8-11,15-18H2,1-3H3,(H,33,34,35,36);1-2,7-8,10,13H,3-6H2,(H2,18,19,20);4-5,10-12H,6-9H2,1-3H3/t20-,21+;;10-,11+.
What are the key properties of 5-(6-aminopyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;(2S,6R)-4-(6-chloro-2-methoxy-3-pyridinyl)-2,6-dimethyl-1-(oxetan-3-yl)piperazine;5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-(6-aminopyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;(2S,6R)-4-(6-chloro-2-methoxy-3-pyridinyl)-2,6-dimethyl-1-(oxetan-3-yl)piperazine;5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1179.82 g/mol, XLogP of 8.21, 14 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-aminopyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;(2S,6R)-4-(6-chloro-2-methoxy-3-pyridinyl)-2,6-dimethyl-1-(oxetan-3-yl)piperazine;5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 162165233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).