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

C19H24N6O3S2 — CID 50943613

IUPACN-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(CO)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C19H24N6O3S2/c1-19(2,3)25-30(27,28)16-7-6-14(29-16)18-20-9-12(10-26)17(22-18)21-15-8-13(23-24-15)11-4-5-11/h6-9,11,25-26H,4-5,10H2,1-3H3,(H2,20,21,22,23,24)
InChIKeyUMXWPYOYDKHHSK-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.12
Rot. Bonds7

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

N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide (PubChem CID 50943613) has the molecular formula C19H24N6O3S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide
PubChem CID50943613
Molecular FormulaC19H24N6O3S2
Molecular Weight448.57 g/mol
Exact Mass448.14
IUPAC NameN-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(CO)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C19H24N6O3S2/c1-19(2,3)25-30(27,28)16-7-6-14(29-16)18-20-9-12(10-26)17(22-18)21-15-8-13(23-24-15)11-4-5-11/h6-9,11,25-26H,4-5,10H2,1-3H3,(H2,20,21,22,23,24)
InChIKeyUMXWPYOYDKHHSK-UHFFFAOYSA-N
XLogP3.12
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
The IUPAC name of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide (CID 50943613) is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(CO)c(Nc3cc(C4CC4)[nH]n3)n2)s1.
What is the InChIKey of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
The InChIKey is UMXWPYOYDKHHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S2/c1-19(2,3)25-30(27,28)16-7-6-14(29-16)18-20-9-12(10-26)17(22-18)21-15-8-13(23-24-15)11-4-5-11/h6-9,11,25-26H,4-5,10H2,1-3H3,(H2,20,21,22,23,24).
What are the key properties of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide has a molecular weight of 448.57 g/mol, XLogP of 3.12, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 50943613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).