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

C18H19N7O2S — CID 155562087

IUPACN-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C18H19N7O2S/c1-2-28(26,27)25-14-5-3-4-13(10-14)20-18-19-9-8-16(22-18)21-17-11-15(23-24-17)12-6-7-12/h2-5,8-12,25H,1,6-7H2,(H3,19,20,21,22,23,24)
InChIKeyJROUCIZKFXDSOH-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.45
Rot. Bonds8

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

N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethenesulfonamide (PubChem CID 155562087) has the molecular formula C18H19N7O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethenesulfonamide
PubChem CID155562087
Molecular FormulaC18H19N7O2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC NameN-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C18H19N7O2S/c1-2-28(26,27)25-14-5-3-4-13(10-14)20-18-19-9-8-16(22-18)21-17-11-15(23-24-17)12-6-7-12/h2-5,8-12,25H,1,6-7H2,(H3,19,20,21,22,23,24)
InChIKeyJROUCIZKFXDSOH-UHFFFAOYSA-N
XLogP3.45
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethenesulfonamide?
The IUPAC name of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethenesulfonamide (CID 155562087) is N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethenesulfonamide.
What is the SMILES notation for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethenesulfonamide?
The canonical SMILES for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1.
What is the InChIKey of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethenesulfonamide?
The InChIKey is JROUCIZKFXDSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2S/c1-2-28(26,27)25-14-5-3-4-13(10-14)20-18-19-9-8-16(22-18)21-17-11-15(23-24-17)12-6-7-12/h2-5,8-12,25H,1,6-7H2,(H3,19,20,21,22,23,24).
What are the key properties of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethenesulfonamide?
N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethenesulfonamide has a molecular weight of 397.46 g/mol, XLogP of 3.45, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethenesulfonamide is sourced from PubChem (CID 155562087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).