1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide

C21H28N6O2 — CID 175051418

IUPAC1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C21H28N6O2/c1-15-14-23-21(25-20(15)27-8-6-16(7-9-27)19(22)28)24-17-2-4-18(5-3-17)26-10-12-29-13-11-26/h2-5,14,16H,6-13H2,1H3,(H2,22,28)(H,23,24,25)
InChIKeyYCOCBEAYNWVBAM-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.07
Rot. Bonds5

About 1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide

1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 175051418) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID175051418
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C21H28N6O2/c1-15-14-23-21(25-20(15)27-8-6-16(7-9-27)19(22)28)24-17-2-4-18(5-3-17)26-10-12-29-13-11-26/h2-5,14,16H,6-13H2,1H3,(H2,22,28)(H,23,24,25)
InChIKeyYCOCBEAYNWVBAM-UHFFFAOYSA-N
XLogP2.07
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.07
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

2-[4-(4-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014896
N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 171559336
4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 175343864
N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 168866708
(3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 165402838
1-[4-[[4-[(5-hydroxy-2-adamantyl)amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide
CID 57336119
4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
CID 155565534
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 140634333
N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide
CID 72725627
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 117077407

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide (CID 175051418) is 1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide is Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is YCOCBEAYNWVBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-15-14-23-21(25-20(15)27-8-6-16(7-9-27)19(22)28)24-17-2-4-18(5-3-17)26-10-12-29-13-11-26/h2-5,14,16H,6-13H2,1H3,(H2,22,28)(H,23,24,25).
What are the key properties of 1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide?
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 396.50 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 175051418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).