4-[[5-bromo-4-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide

C15H20BrN5O3S2 — CID 91596593

IUPAC4-[[5-bromo-4-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide
SMILESCN(CCO)c1nc(Nc2csc(S(=O)(=O)NCC3CC3)c2)ncc1Br
InChIInChI=1S/C15H20BrN5O3S2/c1-21(4-5-22)14-12(16)8-17-15(20-14)19-11-6-13(25-9-11)26(23,24)18-7-10-2-3-10/h6,8-10,18,22H,2-5,7H2,1H3,(H,17,19,20)
InChIKeyNLORFYAUXQCPPT-UHFFFAOYSA-N
MW462.40 g/mol
LogP2.16
Rot. Bonds9

About 4-[[5-bromo-4-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide

4-[[5-bromo-4-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide (PubChem CID 91596593) has the molecular formula C15H20BrN5O3S2 and a molecular weight of 462.40 g/mol. Its IUPAC name is 4-[[5-bromo-4-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide
PubChem CID91596593
Molecular FormulaC15H20BrN5O3S2
Molecular Weight462.40 g/mol
Exact Mass461.02
IUPAC Name4-[[5-bromo-4-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide
SMILESCN(CCO)c1nc(Nc2csc(S(=O)(=O)NCC3CC3)c2)ncc1Br
InChIInChI=1S/C15H20BrN5O3S2/c1-21(4-5-22)14-12(16)8-17-15(20-14)19-11-6-13(25-9-11)26(23,24)18-7-10-2-3-10/h6,8-10,18,22H,2-5,7H2,1H3,(H,17,19,20)
InChIKeyNLORFYAUXQCPPT-UHFFFAOYSA-N
XLogP2.16
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide?
The IUPAC name of 4-[[5-bromo-4-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide (CID 91596593) is 4-[[5-bromo-4-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide is CN(CCO)c1nc(Nc2csc(S(=O)(=O)NCC3CC3)c2)ncc1Br.
What is the InChIKey of 4-[[5-bromo-4-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide?
The InChIKey is NLORFYAUXQCPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5O3S2/c1-21(4-5-22)14-12(16)8-17-15(20-14)19-11-6-13(25-9-11)26(23,24)18-7-10-2-3-10/h6,8-10,18,22H,2-5,7H2,1H3,(H,17,19,20).
What are the key properties of 4-[[5-bromo-4-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide?
4-[[5-bromo-4-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide has a molecular weight of 462.40 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 91596593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).