3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C23H25N5O2S — CID 137488714

About 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 137488714) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 137488714
• Molecular Formula: C23H25N5O2S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.17
• IUPAC Name: 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CC(C5)N6)ccc4C3)sc2n1
• InChI: InChI=1S/C23H25N5O2S/c1-12-2-5-18-20(24)21(31-23(18)25-12)22(29)27-16-6-13-3-4-17(8-19(13)30-11-16)28-9-14-7-15(10-28)26-14/h2-5,8,14-16,26H,6-7,9-11,24H2,1H3,(H,27,29)/t14?,15?,16-/m1/s1
• InChIKey: RRVRMBARTPCDIQ-UYSNPLJNSA-N
• XLogP: 2.47
• TPSA: 92.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 137488714) is 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CC(C5)N6)ccc4C3)sc2n1.

What is the InChIKey of 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is RRVRMBARTPCDIQ-UYSNPLJNSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-12-2-5-18-20(24)21(31-23(18)25-12)22(29)27-16-6-13-3-4-17(8-19(13)30-11-16)28-9-14-7-15(10-28)26-14/h2-5,8,14-16,26H,6-7,9-11,24H2,1H3,(H,27,29)/t14?,15?,16-/m1/s1.

What are the key properties of 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 137488714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).