1-[4-[[5-ethenyl-6-(ethylamino)-2-methoxy-3-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile

C25H27N7O2S — CID 123763887

About 1-[4-[[5-ethenyl-6-(ethylamino)-2-methoxy-3-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile

1-[4-[[5-ethenyl-6-(ethylamino)-2-methoxy-3-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile (PubChem CID 123763887) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is 1-[4-[[5-ethenyl-6-(ethylamino)-2-methoxy-3-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[5-ethenyl-6-(ethylamino)-2-methoxy-3-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile
• PubChem CID: 123763887
• Molecular Formula: C25H27N7O2S
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.19
• IUPAC Name: 1-[4-[[5-ethenyl-6-(ethylamino)-2-methoxy-3-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile
• SMILES: C=Cc1cc(Nc2ncnc3sc4c(c23)CCC(C(=O)N2CC(C#N)C2)C4)c(OC)nc1NCC
• InChI: InChI=1S/C25H27N7O2S/c1-4-15-8-18(23(34-3)31-21(15)27-5-2)30-22-20-17-7-6-16(25(33)32-11-14(10-26)12-32)9-19(17)35-24(20)29-13-28-22/h4,8,13-14,16H,1,5-7,9,11-12H2,2-3H3,(H,27,31)(H,28,29,30)
• InChIKey: OLUZIWFCXNLOAR-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 116.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-ethenyl-6-(ethylamino)-2-methoxy-3-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile?

The IUPAC name of 1-[4-[[5-ethenyl-6-(ethylamino)-2-methoxy-3-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile (CID 123763887) is 1-[4-[[5-ethenyl-6-(ethylamino)-2-methoxy-3-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile.

What is the SMILES notation for 1-[4-[[5-ethenyl-6-(ethylamino)-2-methoxy-3-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile?

The canonical SMILES for 1-[4-[[5-ethenyl-6-(ethylamino)-2-methoxy-3-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile is C=Cc1cc(Nc2ncnc3sc4c(c23)CCC(C(=O)N2CC(C#N)C2)C4)c(OC)nc1NCC.

What is the InChIKey of 1-[4-[[5-ethenyl-6-(ethylamino)-2-methoxy-3-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile?

The InChIKey is OLUZIWFCXNLOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2S/c1-4-15-8-18(23(34-3)31-21(15)27-5-2)30-22-20-17-7-6-16(25(33)32-11-14(10-26)12-32)9-19(17)35-24(20)29-13-28-22/h4,8,13-14,16H,1,5-7,9,11-12H2,2-3H3,(H,27,31)(H,28,29,30).

What are the key properties of 1-[4-[[5-ethenyl-6-(ethylamino)-2-methoxy-3-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile?

1-[4-[[5-ethenyl-6-(ethylamino)-2-methoxy-3-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile has a molecular weight of 489.61 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-ethenyl-6-(ethylamino)-2-methoxy-3-pyridinyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 123763887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).