tert-butyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate

C26H31FN6O4S — CID 137488662

About tert-butyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate (PubChem CID 137488662) has the molecular formula C26H31FN6O4S and a molecular weight of 542.64 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate
• PubChem CID: 137488662
• Molecular Formula: C26H31FN6O4S
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.21
• IUPAC Name: tert-butyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate
• SMILES: Cc1ccc2c(N)c(C(=O)N[C@H]3COc4nc(N5CCN(C(=O)OC(C)(C)C)CC5)c(F)cc4C3)sc2n1
• InChI: InChI=1S/C26H31FN6O4S/c1-14-5-6-17-19(28)20(38-24(17)29-14)22(34)30-16-11-15-12-18(27)21(31-23(15)36-13-16)32-7-9-33(10-8-32)25(35)37-26(2,3)4/h5-6,12,16H,7-11,13,28H2,1-4H3,(H,30,34)/t16-/m1/s1
• InChIKey: UXJFDICLMJWXDU-MRXNPFEDSA-N
• XLogP: 3.51
• TPSA: 122.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate (CID 137488662) is tert-butyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate is Cc1ccc2c(N)c(C(=O)N[C@H]3COc4nc(N5CCN(C(=O)OC(C)(C)C)CC5)c(F)cc4C3)sc2n1.

What is the InChIKey of tert-butyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate?

The InChIKey is UXJFDICLMJWXDU-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H31FN6O4S/c1-14-5-6-17-19(28)20(38-24(17)29-14)22(34)30-16-11-15-12-18(27)21(31-23(15)36-13-16)32-7-9-33(10-8-32)25(35)37-26(2,3)4/h5-6,12,16H,7-11,13,28H2,1-4H3,(H,30,34)/t16-/m1/s1.

What are the key properties of tert-butyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate?

tert-butyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate has a molecular weight of 542.64 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 137488662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).