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]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile

C81H87N15O10 — CID 158103796

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]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC1(O)CCN(c2ccc(Nc3ccnc(-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/C27H29N5O4.2C27H29N5O3/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;1-27(33)11-13-32(18-27)22-5-3-21(4-6-22)30-25-8-12-29-26(31-25)19-2-7-24(20(16-19)17-28)35-23-9-14-34-15-10-23;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/h1-7,10,15,23-24,33H,8-9,11-14,17-18H2,(H,29,30,31);2-8,12,16,23,33H,9-11,13-15,18H2,1H3,(H,29,30,31);2-6,9,16-17,23H,7-8,10-15H2,1H3,(H,29,30,31)/t24-;;/m1../s1
InChIKeyFPOYKUQYNSMMFH-PPLJNSMQSA-N
MW1430.68 g/mol
LogP12.25
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]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;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]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158103796) has the molecular formula C81H87N15O10 and a molecular weight of 1430.68 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]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;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]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID158103796
Molecular FormulaC81H87N15O10
Molecular Weight1430.68 g/mol
Exact Mass1429.68
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]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC1(O)CCN(c2ccc(Nc3ccnc(-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/C27H29N5O4.2C27H29N5O3/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;1-27(33)11-13-32(18-27)22-5-3-21(4-6-22)30-25-8-12-29-26(31-25)19-2-7-24(20(16-19)17-28)35-23-9-14-34-15-10-23;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/h1-7,10,15,23-24,33H,8-9,11-14,17-18H2,(H,29,30,31);2-8,12,16,23,33H,9-11,13-15,18H2,1H3,(H,29,30,31);2-6,9,16-17,23H,7-8,10-15H2,1H3,(H,29,30,31)/t24-;;/m1../s1
InChIKeyFPOYKUQYNSMMFH-PPLJNSMQSA-N
XLogP12.25
TPSA308.82 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001430.68
LogP ≤ 512.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

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]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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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]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;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]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158103796) 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]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;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]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;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]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile is CC1(O)CCN(c2ccc(Nc3ccnc(-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]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is FPOYKUQYNSMMFH-PPLJNSMQSA-N. The full InChI is InChI=1S/C27H29N5O4.2C27H29N5O3/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;1-27(33)11-13-32(18-27)22-5-3-21(4-6-22)30-25-8-12-29-26(31-25)19-2-7-24(20(16-19)17-28)35-23-9-14-34-15-10-23;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/h1-7,10,15,23-24,33H,8-9,11-14,17-18H2,(H,29,30,31);2-8,12,16,23,33H,9-11,13-15,18H2,1H3,(H,29,30,31);2-6,9,16-17,23H,7-8,10-15H2,1H3,(H,29,30,31)/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]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;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]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1430.68 g/mol, XLogP of 12.25, 19 rotatable bonds, 5 hydrogen bond donors, and 25 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]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158103796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).