5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile;methane;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile

C81H90N16O10 — CID 159528962

IUPAC5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile;methane;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESC.CC1(O)CCN(c2ccc(Nc3ncnc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)cc2)C1.Cc1cc(N2CCOCC2)ccc1Nc1ccnc(-c2ccc(OC3CCOCC3)c(C#N)c2)n1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCO[C@@H](CO)C4)cc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C27H29N5O4.C27H29N5O3.C26H28N6O3.CH4/c28-16-20-15-19(1-6-25(20)36-23-8-12-34-13-9-23)27-29-10-7-26(31-27)30-21-2-4-22(5-3-21)32-11-14-35-24(17-32)18-33;1-19-16-22(32-10-14-34-15-11-32)3-4-24(19)30-26-6-9-29-27(31-26)20-2-5-25(21(17-20)18-28)35-23-7-12-33-13-8-23;1-26(33)10-11-32(16-26)21-5-3-20(4-6-21)30-25-29-17-28-24(31-25)18-2-7-23(19(14-18)15-27)35-22-8-12-34-13-9-22;/h1-7,10,15,23-24,33H,8-9,11-14,17-18H2,(H,29,30,31);2-6,9,16-17,23H,7-8,10-15H2,1H3,(H,29,30,31);2-7,14,17,22,33H,8-13,16H2,1H3,(H,28,29,30,31);1H4/t24-;;;/m1.../s1
InChIKeyMCTACQZDFQIQGZ-DYDNMMRMSA-N
MW1447.71 g/mol
LogP12.28
Rot. Bonds19

About 5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile;methane;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile

5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile;methane;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 159528962) has the molecular formula C81H90N16O10 and a molecular weight of 1447.71 g/mol. Its IUPAC name is 5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile;methane;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile;methane;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID159528962
Molecular FormulaC81H90N16O10
Molecular Weight1447.71 g/mol
Exact Mass1446.70
IUPAC Name5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile;methane;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESC.CC1(O)CCN(c2ccc(Nc3ncnc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)cc2)C1.Cc1cc(N2CCOCC2)ccc1Nc1ccnc(-c2ccc(OC3CCOCC3)c(C#N)c2)n1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCO[C@@H](CO)C4)cc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C27H29N5O4.C27H29N5O3.C26H28N6O3.CH4/c28-16-20-15-19(1-6-25(20)36-23-8-12-34-13-9-23)27-29-10-7-26(31-27)30-21-2-4-22(5-3-21)32-11-14-35-24(17-32)18-33;1-19-16-22(32-10-14-34-15-11-32)3-4-24(19)30-26-6-9-29-27(31-26)20-2-5-25(21(17-20)18-28)35-23-7-12-33-13-8-23;1-26(33)10-11-32(16-26)21-5-3-20(4-6-21)30-25-29-17-28-24(31-25)18-2-7-23(19(14-18)15-27)35-22-8-12-34-13-9-22;/h1-7,10,15,23-24,33H,8-9,11-14,17-18H2,(H,29,30,31);2-6,9,16-17,23H,7-8,10-15H2,1H3,(H,29,30,31);2-7,14,17,22,33H,8-13,16H2,1H3,(H,28,29,30,31);1H4/t24-;;;/m1.../s1
InChIKeyMCTACQZDFQIQGZ-DYDNMMRMSA-N
XLogP12.28
TPSA321.71 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001447.71
LogP ≤ 512.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile;methane;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile;methane;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile;methane;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile (CID 159528962) is 5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile;methane;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile;methane;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile;methane;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile is C.CC1(O)CCN(c2ccc(Nc3ncnc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)cc2)C1.Cc1cc(N2CCOCC2)ccc1Nc1ccnc(-c2ccc(OC3CCOCC3)c(C#N)c2)n1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCO[C@@H](CO)C4)cc3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile;methane;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is MCTACQZDFQIQGZ-DYDNMMRMSA-N. The full InChI is InChI=1S/C27H29N5O4.C27H29N5O3.C26H28N6O3.CH4/c28-16-20-15-19(1-6-25(20)36-23-8-12-34-13-9-23)27-29-10-7-26(31-27)30-21-2-4-22(5-3-21)32-11-14-35-24(17-32)18-33;1-19-16-22(32-10-14-34-15-11-32)3-4-24(19)30-26-6-9-29-27(31-26)20-2-5-25(21(17-20)18-28)35-23-7-12-33-13-8-23;1-26(33)10-11-32(16-26)21-5-3-20(4-6-21)30-25-29-17-28-24(31-25)18-2-7-23(19(14-18)15-27)35-22-8-12-34-13-9-22;/h1-7,10,15,23-24,33H,8-9,11-14,17-18H2,(H,29,30,31);2-6,9,16-17,23H,7-8,10-15H2,1H3,(H,29,30,31);2-7,14,17,22,33H,8-13,16H2,1H3,(H,28,29,30,31);1H4/t24-;;;/m1.../s1.
What are the key properties of 5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile;methane;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile;methane;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1447.71 g/mol, XLogP of 12.28, 19 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile;methane;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 159528962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).