4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C26H33FN8O2S — CID 162743290

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 162743290) has the molecular formula C26H33FN8O2S and a molecular weight of 540.67 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 162743290
• Molecular Formula: C26H33FN8O2S
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.24
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: CO[C@@H]1CN(C)C[C@H]1Oc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1ccc(F)c3sc(N)nc13)C2
• InChI: InChI=1S/C26H33FN8O2S/c1-33-12-20(36-2)21(13-33)37-26-30-18-11-34(19-6-5-17(27)23-22(19)31-25(28)38-23)8-7-16(18)24(32-26)35-9-14-3-4-15(10-35)29-14/h5-6,14-15,20-21,29H,3-4,7-13H2,1-2H3,(H2,28,31)/t14?,15?,20-,21-/m1/s1
• InChIKey: BEFJTPWFZNXQEH-IZVDZAFVSA-N
• XLogP: 2.02
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 162743290) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is CO[C@@H]1CN(C)C[C@H]1Oc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1ccc(F)c3sc(N)nc13)C2.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is BEFJTPWFZNXQEH-IZVDZAFVSA-N. The full InChI is InChI=1S/C26H33FN8O2S/c1-33-12-20(36-2)21(13-33)37-26-30-18-11-34(19-6-5-17(27)23-22(19)31-25(28)38-23)8-7-16(18)24(32-26)35-9-14-3-4-15(10-35)29-14/h5-6,14-15,20-21,29H,3-4,7-13H2,1-2H3,(H2,28,31)/t14?,15?,20-,21-/m1/s1.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 540.67 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162743290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).