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

C21H28N6O3S2 — CID 58169377

IUPACN-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(CCCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C21H28N6O3S2/c1-21(2,3)27-32(29,30)18-9-8-16(31-18)20-22-12-14(5-4-10-28)19(24-20)23-17-11-15(25-26-17)13-6-7-13/h8-9,11-13,27-28H,4-7,10H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyBUMZHUKZIAQOFN-UHFFFAOYSA-N
MW476.63 g/mol
LogP3.55
Rot. Bonds9

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

N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide (PubChem CID 58169377) has the molecular formula C21H28N6O3S2 and a molecular weight of 476.63 g/mol. Its IUPAC name is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide
PubChem CID58169377
Molecular FormulaC21H28N6O3S2
Molecular Weight476.63 g/mol
Exact Mass476.17
IUPAC NameN-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(CCCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C21H28N6O3S2/c1-21(2,3)27-32(29,30)18-9-8-16(31-18)20-22-12-14(5-4-10-28)19(24-20)23-17-11-15(25-26-17)13-6-7-13/h8-9,11-13,27-28H,4-7,10H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyBUMZHUKZIAQOFN-UHFFFAOYSA-N
XLogP3.55
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 53.55
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-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
The IUPAC name of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide (CID 58169377) is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)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-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(CCCO)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-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
The InChIKey is BUMZHUKZIAQOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S2/c1-21(2,3)27-32(29,30)18-9-8-16(31-18)20-22-12-14(5-4-10-28)19(24-20)23-17-11-15(25-26-17)13-6-7-13/h8-9,11-13,27-28H,4-7,10H2,1-3H3,(H2,22,23,24,25,26).
What are the key properties of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide has a molecular weight of 476.63 g/mol, XLogP of 3.55, 9 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-(3-hydroxypropyl)pyrimidin-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 58169377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).