N-[2-[5-[4-[1-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopropyl]-3,5-dimethyl-2H-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide

C22H30N6O4S3 — CID 163884316

IUPACN-[2-[5-[4-[1-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopropyl]-3,5-dimethyl-2H-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide
SMILESCOc1ccc(C2SC(C)=C(C3(Sc4nc(N)cc(N)n4)CC3)N2C)cc1OCCNS(C)(=O)=O
InChIInChI=1S/C22H30N6O4S3/c1-13-19(22(7-8-22)34-21-26-17(23)12-18(24)27-21)28(2)20(33-13)14-5-6-15(31-3)16(11-14)32-10-9-25-35(4,29)30/h5-6,11-12,20,25H,7-10H2,1-4H3,(H4,23,24,26,27)
InChIKeyPWAKMXCRASFARK-UHFFFAOYSA-N
MW538.72 g/mol
LogP2.81
Rot. Bonds10

About N-[2-[5-[4-[1-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopropyl]-3,5-dimethyl-2H-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide

N-[2-[5-[4-[1-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopropyl]-3,5-dimethyl-2H-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide (PubChem CID 163884316) has the molecular formula C22H30N6O4S3 and a molecular weight of 538.72 g/mol. Its IUPAC name is N-[2-[5-[4-[1-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopropyl]-3,5-dimethyl-2H-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[4-[1-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopropyl]-3,5-dimethyl-2H-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide
PubChem CID163884316
Molecular FormulaC22H30N6O4S3
Molecular Weight538.72 g/mol
Exact Mass538.15
IUPAC NameN-[2-[5-[4-[1-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopropyl]-3,5-dimethyl-2H-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide
SMILESCOc1ccc(C2SC(C)=C(C3(Sc4nc(N)cc(N)n4)CC3)N2C)cc1OCCNS(C)(=O)=O
InChIInChI=1S/C22H30N6O4S3/c1-13-19(22(7-8-22)34-21-26-17(23)12-18(24)27-21)28(2)20(33-13)14-5-6-15(31-3)16(11-14)32-10-9-25-35(4,29)30/h5-6,11-12,20,25H,7-10H2,1-4H3,(H4,23,24,26,27)
InChIKeyPWAKMXCRASFARK-UHFFFAOYSA-N
XLogP2.81
TPSA145.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[5-[4-[1-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopropyl]-3,5-dimethyl-2H-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[4-[1-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopropyl]-3,5-dimethyl-2H-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[5-[4-[1-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopropyl]-3,5-dimethyl-2H-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide (CID 163884316) is N-[2-[5-[4-[1-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopropyl]-3,5-dimethyl-2H-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[5-[4-[1-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopropyl]-3,5-dimethyl-2H-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[5-[4-[1-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopropyl]-3,5-dimethyl-2H-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide is COc1ccc(C2SC(C)=C(C3(Sc4nc(N)cc(N)n4)CC3)N2C)cc1OCCNS(C)(=O)=O.
What is the InChIKey of N-[2-[5-[4-[1-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopropyl]-3,5-dimethyl-2H-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide?
The InChIKey is PWAKMXCRASFARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4S3/c1-13-19(22(7-8-22)34-21-26-17(23)12-18(24)27-21)28(2)20(33-13)14-5-6-15(31-3)16(11-14)32-10-9-25-35(4,29)30/h5-6,11-12,20,25H,7-10H2,1-4H3,(H4,23,24,26,27).
What are the key properties of N-[2-[5-[4-[1-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopropyl]-3,5-dimethyl-2H-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide?
N-[2-[5-[4-[1-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopropyl]-3,5-dimethyl-2H-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide has a molecular weight of 538.72 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[4-[1-(4,6-diaminopyrimidin-2-yl)sulfanylcyclopropyl]-3,5-dimethyl-2H-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 163884316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).