N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]ethenesulfonamide

C20H24N6O2S — CID 167188057

IUPACN-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIInChI=1S/C20H24N6O2S/c1-5-29(27,28)23-11-16-6-8-18(9-7-16)24-20-21-10-15(4)19(25-20)17-12-22-26(13-17)14(2)3/h5-10,12-14,23H,1,11H2,2-4H3,(H,21,24,25)
InChIKeyTWDAYUKEAHMUJM-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.54
Rot. Bonds8

About N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]ethenesulfonamide

N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]ethenesulfonamide (PubChem CID 167188057) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]ethenesulfonamide
PubChem CID167188057
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC NameN-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIInChI=1S/C20H24N6O2S/c1-5-29(27,28)23-11-16-6-8-18(9-7-16)24-20-21-10-15(4)19(25-20)17-12-22-26(13-17)14(2)3/h5-10,12-14,23H,1,11H2,2-4H3,(H,21,24,25)
InChIKeyTWDAYUKEAHMUJM-UHFFFAOYSA-N
XLogP3.54
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]ethenesulfonamide with MolForge

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Related Compounds

N-{4-[(diethylamino)methyl]phenyl}-4-{pyrazolo[1,5-b]pyridazin-3-yl}pyrimidin-2-amine
CID 10215776
N-(3-{[4-Amino-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]methyl}phenyl)ethanesulfonamide
CID 70115992
Gsk8612
CID 137553174
N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 118716417
4-[(4-Pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 10172478
N-(3-(4-(1H-indazol-4-ylamino)pyrimidin-2-ylamino)phenyl)methanesulfonamide
CID 15980167
N-[3-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-phenyl]-methanesulfonamide
CID 24905159
N-[4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-phenyl]-methanesulfonamide
CID 24905161
T338C Src-IN-1
CID 54756022
N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide
CID 56678661
1-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrol-3-yl]-N-methylmethanamine
CID 66925305
N-cyclohexyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
CID 143687397

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]ethenesulfonamide?
The IUPAC name of N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]ethenesulfonamide (CID 167188057) is N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]ethenesulfonamide.
What is the SMILES notation for N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]ethenesulfonamide?
The canonical SMILES for N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]ethenesulfonamide is C=CS(=O)(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1.
What is the InChIKey of N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]ethenesulfonamide?
The InChIKey is TWDAYUKEAHMUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-5-29(27,28)23-11-16-6-8-18(9-7-16)24-20-21-10-15(4)19(25-20)17-12-22-26(13-17)14(2)3/h5-10,12-14,23H,1,11H2,2-4H3,(H,21,24,25).
What are the key properties of N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]ethenesulfonamide?
N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]ethenesulfonamide has a molecular weight of 412.52 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]ethenesulfonamide is sourced from PubChem (CID 167188057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).