5-[2-(N-(N-[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-3-methylsulfonylanilino)-3-methylsulfonylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine

C33H34N10O4S4 — CID 91121751

IUPAC5-[2-(N-(N-[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-3-methylsulfonylanilino)-3-methylsulfonylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
SMILESCCNc1nc(C)c(-c2ccnc(N(c3cccc(S(C)(=O)=O)c3)N(c3cccc(S(C)(=O)=O)c3)c3nccc(-c4sc(NC)nc4C)n3)n2)s1
InChIInChI=1S/C33H34N10O4S4/c1-7-35-33-39-21(3)29(49-33)27-15-17-37-31(41-27)43(23-11-9-13-25(19-23)51(6,46)47)42(22-10-8-12-24(18-22)50(5,44)45)30-36-16-14-26(40-30)28-20(2)38-32(34-4)48-28/h8-19H,7H2,1-6H3,(H,34,38)(H,35,39)
InChIKeyWAEUHXVBPRRUHD-UHFFFAOYSA-N
MW762.97 g/mol
LogP6.30
Rot. Bonds12

About 5-[2-(N-(N-[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-3-methylsulfonylanilino)-3-methylsulfonylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine

5-[2-(N-(N-[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-3-methylsulfonylanilino)-3-methylsulfonylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine (PubChem CID 91121751) has the molecular formula C33H34N10O4S4 and a molecular weight of 762.97 g/mol. Its IUPAC name is 5-[2-(N-(N-[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-3-methylsulfonylanilino)-3-methylsulfonylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-(N-(N-[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-3-methylsulfonylanilino)-3-methylsulfonylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
PubChem CID91121751
Molecular FormulaC33H34N10O4S4
Molecular Weight762.97 g/mol
Exact Mass762.16
IUPAC Name5-[2-(N-(N-[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-3-methylsulfonylanilino)-3-methylsulfonylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
SMILESCCNc1nc(C)c(-c2ccnc(N(c3cccc(S(C)(=O)=O)c3)N(c3cccc(S(C)(=O)=O)c3)c3nccc(-c4sc(NC)nc4C)n3)n2)s1
InChIInChI=1S/C33H34N10O4S4/c1-7-35-33-39-21(3)29(49-33)27-15-17-37-31(41-27)43(23-11-9-13-25(19-23)51(6,46)47)42(22-10-8-12-24(18-22)50(5,44)45)30-36-16-14-26(40-30)28-20(2)38-32(34-4)48-28/h8-19H,7H2,1-6H3,(H,34,38)(H,35,39)
InChIKeyWAEUHXVBPRRUHD-UHFFFAOYSA-N
XLogP6.30
TPSA176.16 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.97
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(N-(N-[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-3-methylsulfonylanilino)-3-methylsulfonylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-(N-(N-[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-3-methylsulfonylanilino)-3-methylsulfonylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine (CID 91121751) is 5-[2-(N-(N-[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-3-methylsulfonylanilino)-3-methylsulfonylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-(N-(N-[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-3-methylsulfonylanilino)-3-methylsulfonylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-(N-(N-[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-3-methylsulfonylanilino)-3-methylsulfonylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine is CCNc1nc(C)c(-c2ccnc(N(c3cccc(S(C)(=O)=O)c3)N(c3cccc(S(C)(=O)=O)c3)c3nccc(-c4sc(NC)nc4C)n3)n2)s1.
What is the InChIKey of 5-[2-(N-(N-[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-3-methylsulfonylanilino)-3-methylsulfonylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
The InChIKey is WAEUHXVBPRRUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N10O4S4/c1-7-35-33-39-21(3)29(49-33)27-15-17-37-31(41-27)43(23-11-9-13-25(19-23)51(6,46)47)42(22-10-8-12-24(18-22)50(5,44)45)30-36-16-14-26(40-30)28-20(2)38-32(34-4)48-28/h8-19H,7H2,1-6H3,(H,34,38)(H,35,39).
What are the key properties of 5-[2-(N-(N-[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-3-methylsulfonylanilino)-3-methylsulfonylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
5-[2-(N-(N-[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-3-methylsulfonylanilino)-3-methylsulfonylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine has a molecular weight of 762.97 g/mol, XLogP of 6.30, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(N-(N-[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-3-methylsulfonylanilino)-3-methylsulfonylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 91121751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).