1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide

C19H21ClN6O2S — CID 122314842

IUPAC1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
SMILESCc1ccnc(Nc2cc(NCCNS(=O)(=O)Cc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C19H21ClN6O2S/c1-14-6-7-21-18(10-14)26-19-11-17(23-13-24-19)22-8-9-25-29(27,28)12-15-2-4-16(20)5-3-15/h2-7,10-11,13,25H,8-9,12H2,1H3,(H2,21,22,23,24,26)
InChIKeyMOOOKSPDAQNWEP-UHFFFAOYSA-N
MW432.94 g/mol
LogP3.11
Rot. Bonds9

About 1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide

1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide (PubChem CID 122314842) has the molecular formula C19H21ClN6O2S and a molecular weight of 432.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
PubChem CID122314842
Molecular FormulaC19H21ClN6O2S
Molecular Weight432.94 g/mol
Exact Mass432.11
IUPAC Name1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
SMILESCc1ccnc(Nc2cc(NCCNS(=O)(=O)Cc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C19H21ClN6O2S/c1-14-6-7-21-18(10-14)26-19-11-17(23-13-24-19)22-8-9-25-29(27,28)12-15-2-4-16(20)5-3-15/h2-7,10-11,13,25H,8-9,12H2,1H3,(H2,21,22,23,24,26)
InChIKeyMOOOKSPDAQNWEP-UHFFFAOYSA-N
XLogP3.11
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.94
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122314859
2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314887
2,5-difluoro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122315666
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122314630
4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314847
4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122314879
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122314913
3-(3-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide
CID 122314750
1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122325548
1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122314431
1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316239
4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314519

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide (CID 122314842) is 1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide is Cc1ccnc(Nc2cc(NCCNS(=O)(=O)Cc3ccc(Cl)cc3)ncn2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The InChIKey is MOOOKSPDAQNWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2S/c1-14-6-7-21-18(10-14)26-19-11-17(23-13-24-19)22-8-9-25-29(27,28)12-15-2-4-16(20)5-3-15/h2-7,10-11,13,25H,8-9,12H2,1H3,(H2,21,22,23,24,26).
What are the key properties of 1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide has a molecular weight of 432.94 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 122314842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).