[1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol

C27H33N5O2 — CID 11554376

IUPAC[1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol
SMILESOCC1CCCCN1Cc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C27H33N5O2/c33-20-25-6-1-2-13-32(25)19-21-4-3-5-22(18-21)26-11-12-28-27(30-26)29-23-7-9-24(10-8-23)31-14-16-34-17-15-31/h3-5,7-12,18,25,33H,1-2,6,13-17,19-20H2,(H,28,29,30)
InChIKeyPTFGRXGCRRXITC-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.07
Rot. Bonds7

About [1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol

[1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol (PubChem CID 11554376) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol
PubChem CID11554376
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name[1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol
SMILESOCC1CCCCN1Cc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C27H33N5O2/c33-20-25-6-1-2-13-32(25)19-21-4-3-5-22(18-21)26-11-12-28-27(30-26)29-23-7-9-24(10-8-23)31-14-16-34-17-15-31/h3-5,7-12,18,25,33H,1-2,6,13-17,19-20H2,(H,28,29,30)
InChIKeyPTFGRXGCRRXITC-UHFFFAOYSA-N
XLogP4.07
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[[3-(2-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 53360235
N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 11553394
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide
CID 159909500
2-cyano-N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25062228
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine
CID 44627580
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 143861762
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
4-(1H-indol-5-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 46882411
4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine
CID 11598168

Frequently Asked Questions

What is the IUPAC name of [1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol?
The IUPAC name of [1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol (CID 11554376) is [1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol.
What is the SMILES notation for [1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol?
The canonical SMILES for [1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol is OCC1CCCCN1Cc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of [1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol?
The InChIKey is PTFGRXGCRRXITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c33-20-25-6-1-2-13-32(25)19-21-4-3-5-22(18-21)26-11-12-28-27(30-26)29-23-7-9-24(10-8-23)31-14-16-34-17-15-31/h3-5,7-12,18,25,33H,1-2,6,13-17,19-20H2,(H,28,29,30).
What are the key properties of [1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol?
[1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol has a molecular weight of 459.59 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol is sourced from PubChem (CID 11554376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).