5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide

C18H22ClN7O2S2 — CID 58169346

IUPAC5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C18H22ClN7O2S2/c1-26(2)8-7-21-30(27,28)16-6-5-14(29-16)18-20-10-12(19)17(23-18)22-15-9-13(24-25-15)11-3-4-11/h5-6,9-11,21H,3-4,7-8H2,1-2H3,(H2,20,22,23,24,25)
InChIKeyIFANRCHGFRUZSF-UHFFFAOYSA-N
MW468.01 g/mol
LogP3.04
Rot. Bonds9

About 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide

5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide (PubChem CID 58169346) has the molecular formula C18H22ClN7O2S2 and a molecular weight of 468.01 g/mol. Its IUPAC name is 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide
PubChem CID58169346
Molecular FormulaC18H22ClN7O2S2
Molecular Weight468.01 g/mol
Exact Mass467.10
IUPAC Name5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C18H22ClN7O2S2/c1-26(2)8-7-21-30(27,28)16-6-5-14(29-16)18-20-10-12(19)17(23-18)22-15-9-13(24-25-15)11-3-4-11/h5-6,9-11,21H,3-4,7-8H2,1-2H3,(H2,20,22,23,24,25)
InChIKeyIFANRCHGFRUZSF-UHFFFAOYSA-N
XLogP3.04
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.01
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide (CID 58169346) is 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide is CN(C)CCNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.
What is the InChIKey of 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide?
The InChIKey is IFANRCHGFRUZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7O2S2/c1-26(2)8-7-21-30(27,28)16-6-5-14(29-16)18-20-10-12(19)17(23-18)22-15-9-13(24-25-15)11-3-4-11/h5-6,9-11,21H,3-4,7-8H2,1-2H3,(H2,20,22,23,24,25).
What are the key properties of 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide?
5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide has a molecular weight of 468.01 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 58169346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).