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

C38H40N12O6S4 — CID 158494124

IUPACN-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(C#CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1.NS(=O)(=O)c1ccc(-c2ncc(C#CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C21H24N6O3S2.C17H16N6O3S2/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;18-28(25,26)15-6-5-13(27-15)17-19-9-11(2-1-7-24)16(21-17)20-14-8-12(22-23-14)10-3-4-10/h8-9,11-13,27-28H,6-7,10H2,1-3H3,(H2,22,23,24,25,26);5-6,8-10,24H,3-4,7H2,(H2,18,25,26)(H2,19,20,21,22,23)
InChIKeyHJBJUBPIRWUYTO-UHFFFAOYSA-N
MW889.08 g/mol
LogP4.51
Rot. Bonds11

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

N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide (PubChem CID 158494124) has the molecular formula C38H40N12O6S4 and a molecular weight of 889.08 g/mol. Its IUPAC name is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide
PubChem CID158494124
Molecular FormulaC38H40N12O6S4
Molecular Weight889.08 g/mol
Exact Mass888.21
IUPAC NameN-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(C#CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1.NS(=O)(=O)c1ccc(-c2ncc(C#CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C21H24N6O3S2.C17H16N6O3S2/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;18-28(25,26)15-6-5-13(27-15)17-19-9-11(2-1-7-24)16(21-17)20-14-8-12(22-23-14)10-3-4-10/h8-9,11-13,27-28H,6-7,10H2,1-3H3,(H2,22,23,24,25,26);5-6,8-10,24H,3-4,7H2,(H2,18,25,26)(H2,19,20,21,22,23)
InChIKeyHJBJUBPIRWUYTO-UHFFFAOYSA-N
XLogP4.51
TPSA279.77 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.08
LogP ≤ 54.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
The IUPAC name of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide (CID 158494124) is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)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-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(C#CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1.NS(=O)(=O)c1ccc(-c2ncc(C#CCO)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-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
The InChIKey is HJBJUBPIRWUYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S2.C17H16N6O3S2/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;18-28(25,26)15-6-5-13(27-15)17-19-9-11(2-1-7-24)16(21-17)20-14-8-12(22-23-14)10-3-4-10/h8-9,11-13,27-28H,6-7,10H2,1-3H3,(H2,22,23,24,25,26);5-6,8-10,24H,3-4,7H2,(H2,18,25,26)(H2,19,20,21,22,23).
What are the key properties of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide has a molecular weight of 889.08 g/mol, XLogP of 4.51, 11 rotatable bonds, 8 hydrogen bond donors, and 16 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-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 158494124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).