N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanesulfonamide

C18H21N7O2S — CID 155550147

IUPACN-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C18H21N7O2S/c1-2-28(26,27)25-14-7-5-13(6-8-14)20-18-19-10-9-16(22-18)21-17-11-15(23-24-17)12-3-4-12/h5-12,25H,2-4H2,1H3,(H3,19,20,21,22,23,24)
InChIKeyABNNYIBRILLJIK-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.33
Rot. Bonds8

About N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanesulfonamide

N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanesulfonamide (PubChem CID 155550147) has the molecular formula C18H21N7O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanesulfonamide
PubChem CID155550147
Molecular FormulaC18H21N7O2S
Molecular Weight399.48 g/mol
Exact Mass399.15
IUPAC NameN-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C18H21N7O2S/c1-2-28(26,27)25-14-7-5-13(6-8-14)20-18-19-10-9-16(22-18)21-17-11-15(23-24-17)12-3-4-12/h5-12,25H,2-4H2,1H3,(H3,19,20,21,22,23,24)
InChIKeyABNNYIBRILLJIK-UHFFFAOYSA-N
XLogP3.33
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanesulfonamide (CID 155550147) is N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1.
What is the InChIKey of N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanesulfonamide?
The InChIKey is ABNNYIBRILLJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2S/c1-2-28(26,27)25-14-7-5-13(6-8-14)20-18-19-10-9-16(22-18)21-17-11-15(23-24-17)12-3-4-12/h5-12,25H,2-4H2,1H3,(H3,19,20,21,22,23,24).
What are the key properties of N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanesulfonamide?
N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanesulfonamide has a molecular weight of 399.48 g/mol, XLogP of 3.33, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanesulfonamide is sourced from PubChem (CID 155550147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).