N-tert-butyl-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-sulfonamide

C19H22ClN7O2S — CID 58169487

IUPACN-tert-butyl-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)cn1
InChIInChI=1S/C19H22ClN7O2S/c1-19(2,3)27-30(28,29)16-7-6-12(9-21-16)17-22-10-13(20)18(24-17)23-15-8-14(25-26-15)11-4-5-11/h6-11,27H,4-5H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyLOBNGDQDWYFXQP-UHFFFAOYSA-N
MW447.95 g/mol
LogP3.61
Rot. Bonds6

About N-tert-butyl-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-sulfonamide

N-tert-butyl-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-sulfonamide (PubChem CID 58169487) has the molecular formula C19H22ClN7O2S and a molecular weight of 447.95 g/mol. Its IUPAC name is N-tert-butyl-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-sulfonamide
PubChem CID58169487
Molecular FormulaC19H22ClN7O2S
Molecular Weight447.95 g/mol
Exact Mass447.12
IUPAC NameN-tert-butyl-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)cn1
InChIInChI=1S/C19H22ClN7O2S/c1-19(2,3)27-30(28,29)16-7-6-12(9-21-16)17-22-10-13(20)18(24-17)23-15-8-14(25-26-15)11-4-5-11/h6-11,27H,4-5H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyLOBNGDQDWYFXQP-UHFFFAOYSA-N
XLogP3.61
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-sulfonamide?
The IUPAC name of N-tert-butyl-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-sulfonamide (CID 58169487) is N-tert-butyl-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-sulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)cn1.
What is the InChIKey of N-tert-butyl-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-sulfonamide?
The InChIKey is LOBNGDQDWYFXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7O2S/c1-19(2,3)27-30(28,29)16-7-6-12(9-21-16)17-22-10-13(20)18(24-17)23-15-8-14(25-26-15)11-4-5-11/h6-11,27H,4-5H2,1-3H3,(H2,22,23,24,25,26).
What are the key properties of N-tert-butyl-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-sulfonamide?
N-tert-butyl-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-sulfonamide has a molecular weight of 447.95 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 58169487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).