4-[9-methoxy-7-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine

C25H28N6O2S — CID 123468043

IUPAC4-[9-methoxy-7-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine
SMILESCOc1cc(-c2cnc3sc(C)nc3c2)cc2c1OCCN(c1nc(N)nc(C)c1C(C)C)C2
InChIInChI=1S/C25H28N6O2S/c1-13(2)21-14(3)28-25(26)30-23(21)31-6-7-33-22-18(12-31)8-16(10-20(22)32-5)17-9-19-24(27-11-17)34-15(4)29-19/h8-11,13H,6-7,12H2,1-5H3,(H2,26,28,30)
InChIKeyIBAZCTQNGOKQEQ-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.88
Rot. Bonds4

About 4-[9-methoxy-7-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine

4-[9-methoxy-7-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine (PubChem CID 123468043) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 4-[9-methoxy-7-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[9-methoxy-7-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine
PubChem CID123468043
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name4-[9-methoxy-7-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine
SMILESCOc1cc(-c2cnc3sc(C)nc3c2)cc2c1OCCN(c1nc(N)nc(C)c1C(C)C)C2
InChIInChI=1S/C25H28N6O2S/c1-13(2)21-14(3)28-25(26)30-23(21)31-6-7-33-22-18(12-31)8-16(10-20(22)32-5)17-9-19-24(27-11-17)34-15(4)29-19/h8-11,13H,6-7,12H2,1-5H3,(H2,26,28,30)
InChIKeyIBAZCTQNGOKQEQ-UHFFFAOYSA-N
XLogP4.88
TPSA99.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[9-methoxy-7-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine with MolForge

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Related Compounds

N-(1-(3-ethoxy-4-methoxybenzyl)piperidin-4-yl)thiazolo[5,4-b]pyridin-2-amine
CID 46882517
3-[[3-Methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 118009816
4-[6-(3,4-Dimethoxyphenyl)-[1,2]thiazolo[3,4-b]pyrazin-3-yl]morpholine
CID 168298996
7-(1,3-benzothiazol-2-yl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42355365
US11274108, Example 1-247
CID 137405070
US11274108, Example 1-151
CID 137405144
US11274108, Example 1-246
CID 137405176
N-[2-(3,4-dimethoxyphenyl)propyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 163629175
N-[2-(3,4-dimethoxyphenyl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 163642169
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 164027184
7-(1,3-benzothiazol-2-yl)-4-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
CID 42364796
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 156380035

Frequently Asked Questions

What is the IUPAC name of 4-[9-methoxy-7-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 4-[9-methoxy-7-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine (CID 123468043) is 4-[9-methoxy-7-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[9-methoxy-7-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 4-[9-methoxy-7-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine is COc1cc(-c2cnc3sc(C)nc3c2)cc2c1OCCN(c1nc(N)nc(C)c1C(C)C)C2.
What is the InChIKey of 4-[9-methoxy-7-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine?
The InChIKey is IBAZCTQNGOKQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-13(2)21-14(3)28-25(26)30-23(21)31-6-7-33-22-18(12-31)8-16(10-20(22)32-5)17-9-19-24(27-11-17)34-15(4)29-19/h8-11,13H,6-7,12H2,1-5H3,(H2,26,28,30).
What are the key properties of 4-[9-methoxy-7-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine?
4-[9-methoxy-7-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine has a molecular weight of 476.61 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-methoxy-7-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 123468043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).