N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide

C27H31N5O2 — CID 159909500

IUPACN-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCCC1
InChIInChI=1S/C27H31N5O2/c33-26(21-4-2-1-3-5-21)29-22-8-6-20(7-9-22)25-14-15-28-27(31-25)30-23-10-12-24(13-11-23)32-16-18-34-19-17-32/h6-15,21H,1-5,16-19H2,(H,29,33)(H,28,30,31)
InChIKeySNDFTBNRQXFZIX-UHFFFAOYSA-N
MW457.58 g/mol
LogP5.24
Rot. Bonds6

About N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide

N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide (PubChem CID 159909500) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide
PubChem CID159909500
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCCC1
InChIInChI=1S/C27H31N5O2/c33-26(21-4-2-1-3-5-21)29-22-8-6-20(7-9-22)25-14-15-28-27(31-25)30-23-10-12-24(13-11-23)32-16-18-34-19-17-32/h6-15,21H,1-5,16-19H2,(H,29,33)(H,28,30,31)
InChIKeySNDFTBNRQXFZIX-UHFFFAOYSA-N
XLogP5.24
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 87724908
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
(2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 70315153
(2R)-2-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-1-carboxamide
CID 91571581
(2R)-2-amino-3-hydroxy-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]butanamide
CID 69022530
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
(2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide
CID 70313966
(2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69052159
N-[3-amino-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]oxolane-3-carboxamide
CID 145490189
N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69024259

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide (CID 159909500) is N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide is O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCCC1.
What is the InChIKey of N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide?
The InChIKey is SNDFTBNRQXFZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c33-26(21-4-2-1-3-5-21)29-22-8-6-20(7-9-22)25-14-15-28-27(31-25)30-23-10-12-24(13-11-23)32-16-18-34-19-17-32/h6-15,21H,1-5,16-19H2,(H,29,33)(H,28,30,31).
What are the key properties of N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide?
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide has a molecular weight of 457.58 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 159909500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).