N-[5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-methylphenyl]-N-(3-hydroxy-3-methylbutyl)formamide

C22H30ClN5O2 — CID 171525973

IUPACN-[5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-methylphenyl]-N-(3-hydroxy-3-methylbutyl)formamide
SMILESCc1ccc(Nc2nc(N3CCCCC3)ncc2Cl)cc1N(C=O)CCC(C)(C)O
InChIInChI=1S/C22H30ClN5O2/c1-16-7-8-17(13-19(16)28(15-29)12-9-22(2,3)30)25-20-18(23)14-24-21(26-20)27-10-5-4-6-11-27/h7-8,13-15,30H,4-6,9-12H2,1-3H3,(H,24,25,26)
InChIKeyAHBFHSNFHRCOKW-UHFFFAOYSA-N
MW431.97 g/mol
LogP4.30
Rot. Bonds8

About N-[5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-methylphenyl]-N-(3-hydroxy-3-methylbutyl)formamide

N-[5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-methylphenyl]-N-(3-hydroxy-3-methylbutyl)formamide (PubChem CID 171525973) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is N-[5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-methylphenyl]-N-(3-hydroxy-3-methylbutyl)formamide.

Molecular Properties

Compound NameN-[5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-methylphenyl]-N-(3-hydroxy-3-methylbutyl)formamide
PubChem CID171525973
Molecular FormulaC22H30ClN5O2
Molecular Weight431.97 g/mol
Exact Mass431.21
IUPAC NameN-[5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-methylphenyl]-N-(3-hydroxy-3-methylbutyl)formamide
SMILESCc1ccc(Nc2nc(N3CCCCC3)ncc2Cl)cc1N(C=O)CCC(C)(C)O
InChIInChI=1S/C22H30ClN5O2/c1-16-7-8-17(13-19(16)28(15-29)12-9-22(2,3)30)25-20-18(23)14-24-21(26-20)27-10-5-4-6-11-27/h7-8,13-15,30H,4-6,9-12H2,1-3H3,(H,24,25,26)
InChIKeyAHBFHSNFHRCOKW-UHFFFAOYSA-N
XLogP4.30
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-ethoxy-1-methylquinolin-2-one
CID 156729296
5-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-one
CID 150095221
5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
CID 135386588
N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide
CID 151819091
2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane
CID 166077383
6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-methyl-3-pyrrol-1-ylquinolin-2-one
CID 167559467
2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide
CID 166077300
4-[6-[[5-chloro-2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)pyrimidin-4-yl]amino]-3-methyl-2H-benzimidazol-1-yl]-2-methylbutan-2-ol
CID 135385948
5-chloro-N-[2-(N-ethyl-2-methylanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47047386
2-[1-[5-chloro-4-[[1-ethyl-3-(3-hydroxy-3-methylpentyl)-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]acetonitrile
CID 152604258
5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386315
5-[[5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386954

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-methylphenyl]-N-(3-hydroxy-3-methylbutyl)formamide?
The IUPAC name of N-[5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-methylphenyl]-N-(3-hydroxy-3-methylbutyl)formamide (CID 171525973) is N-[5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-methylphenyl]-N-(3-hydroxy-3-methylbutyl)formamide.
What is the SMILES notation for N-[5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-methylphenyl]-N-(3-hydroxy-3-methylbutyl)formamide?
The canonical SMILES for N-[5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-methylphenyl]-N-(3-hydroxy-3-methylbutyl)formamide is Cc1ccc(Nc2nc(N3CCCCC3)ncc2Cl)cc1N(C=O)CCC(C)(C)O.
What is the InChIKey of N-[5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-methylphenyl]-N-(3-hydroxy-3-methylbutyl)formamide?
The InChIKey is AHBFHSNFHRCOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O2/c1-16-7-8-17(13-19(16)28(15-29)12-9-22(2,3)30)25-20-18(23)14-24-21(26-20)27-10-5-4-6-11-27/h7-8,13-15,30H,4-6,9-12H2,1-3H3,(H,24,25,26).
What are the key properties of N-[5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-methylphenyl]-N-(3-hydroxy-3-methylbutyl)formamide?
N-[5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-methylphenyl]-N-(3-hydroxy-3-methylbutyl)formamide has a molecular weight of 431.97 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-methylphenyl]-N-(3-hydroxy-3-methylbutyl)formamide is sourced from PubChem (CID 171525973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).