2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate

C23H24N6O3S — CID 19149511

IUPAC2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCOc1ccc2nc(Nc3ncnc(Nc4ccc(C(=O)OCC(C)C)cc4)c3N)sc2c1
InChIInChI=1S/C23H24N6O3S/c1-13(2)11-32-22(30)14-4-6-15(7-5-14)27-20-19(24)21(26-12-25-20)29-23-28-17-9-8-16(31-3)10-18(17)33-23/h4-10,12-13H,11,24H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyZVOKMXGBQYQBHO-UHFFFAOYSA-N
MW464.55 g/mol
LogP4.98
Rot. Bonds8

About 2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate

2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate (PubChem CID 19149511) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate
PubChem CID19149511
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCOc1ccc2nc(Nc3ncnc(Nc4ccc(C(=O)OCC(C)C)cc4)c3N)sc2c1
InChIInChI=1S/C23H24N6O3S/c1-13(2)11-32-22(30)14-4-6-15(7-5-14)27-20-19(24)21(26-12-25-20)29-23-28-17-9-8-16(31-3)10-18(17)33-23/h4-10,12-13H,11,24H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyZVOKMXGBQYQBHO-UHFFFAOYSA-N
XLogP4.98
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533716
ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19145936
6-chloro-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 23477564
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148258
2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19148993
6-N-(2,5-dimethoxyphenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19142735
N'-[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19150094
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-prop-2-enylpyrimidine-4,5,6-triamine
CID 19136044
2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22546040
2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19149560
ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19150122
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-6-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541931

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate (CID 19149511) is 2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate is COc1ccc2nc(Nc3ncnc(Nc4ccc(C(=O)OCC(C)C)cc4)c3N)sc2c1.
What is the InChIKey of 2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is ZVOKMXGBQYQBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-13(2)11-32-22(30)14-4-6-15(7-5-14)27-20-19(24)21(26-12-25-20)29-23-28-17-9-8-16(31-3)10-18(17)33-23/h4-10,12-13H,11,24H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of 2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate?
2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 464.55 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19149511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).