2-N-[(1R,5S)-9-ethyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-ylsulfanylthieno[2,3-d]pyrimidine-2,4-diamine

C25H30N8S2 — CID 166773968

About 2-N-[(1R,5S)-9-ethyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-ylsulfanylthieno[2,3-d]pyrimidine-2,4-diamine

2-N-[(1R,5S)-9-ethyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-ylsulfanylthieno[2,3-d]pyrimidine-2,4-diamine (PubChem CID 166773968) has the molecular formula C25H30N8S2 and a molecular weight of 506.71 g/mol. Its IUPAC name is 2-N-[(1R,5S)-9-ethyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-ylsulfanylthieno[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(1R,5S)-9-ethyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-ylsulfanylthieno[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 166773968
• Molecular Formula: C25H30N8S2
• Molecular Weight: 506.71 g/mol
• Exact Mass: 506.20
• IUPAC Name: 2-N-[(1R,5S)-9-ethyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-ylsulfanylthieno[2,3-d]pyrimidine-2,4-diamine
• SMILES: CCN1[C@@H]2CCC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)c3cc(Sc4cccnc4)sc3n1)C2
• InChI: InChI=1S/C25H30N8S2/c1-3-33-17-6-4-7-18(33)12-16(11-17)27-25-29-23(28-21-10-15(2)31-32-21)20-13-22(35-24(20)30-25)34-19-8-5-9-26-14-19/h5,8-10,13-14,16-18H,3-4,6-7,11-12H2,1-2H3,(H3,27,28,29,30,31,32)/t16?,17-,18+
• InChIKey: VLAPSAIOVJFMER-AYHJJNSGSA-N
• XLogP: 5.83
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.71
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1R,5S)-9-ethyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-ylsulfanylthieno[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[(1R,5S)-9-ethyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-ylsulfanylthieno[2,3-d]pyrimidine-2,4-diamine (CID 166773968) is 2-N-[(1R,5S)-9-ethyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-ylsulfanylthieno[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[(1R,5S)-9-ethyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-ylsulfanylthieno[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[(1R,5S)-9-ethyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-ylsulfanylthieno[2,3-d]pyrimidine-2,4-diamine is CCN1[C@@H]2CCC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)c3cc(Sc4cccnc4)sc3n1)C2.

What is the InChIKey of 2-N-[(1R,5S)-9-ethyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-ylsulfanylthieno[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is VLAPSAIOVJFMER-AYHJJNSGSA-N. The full InChI is InChI=1S/C25H30N8S2/c1-3-33-17-6-4-7-18(33)12-16(11-17)27-25-29-23(28-21-10-15(2)31-32-21)20-13-22(35-24(20)30-25)34-19-8-5-9-26-14-19/h5,8-10,13-14,16-18H,3-4,6-7,11-12H2,1-2H3,(H3,27,28,29,30,31,32)/t16?,17-,18+.

What are the key properties of 2-N-[(1R,5S)-9-ethyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-ylsulfanylthieno[2,3-d]pyrimidine-2,4-diamine?

2-N-[(1R,5S)-9-ethyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-ylsulfanylthieno[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 506.71 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(1R,5S)-9-ethyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-ylsulfanylthieno[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 166773968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).