2-amino-4-[4-butyl-3-[4-[[1-(2-hydroxyethyl)pyrrolidin-2-yl]methylamino]-5-methanimidoyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile

C33H47N9O2S — CID 178105489

About 2-amino-4-[4-butyl-3-[4-[[1-(2-hydroxyethyl)pyrrolidin-2-yl]methylamino]-5-methanimidoyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile

2-amino-4-[4-butyl-3-[4-[[1-(2-hydroxyethyl)pyrrolidin-2-yl]methylamino]-5-methanimidoyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile (PubChem CID 178105489) has the molecular formula C33H47N9O2S and a molecular weight of 633.87 g/mol. Its IUPAC name is 2-amino-4-[4-butyl-3-[4-[[1-(2-hydroxyethyl)pyrrolidin-2-yl]methylamino]-5-methanimidoyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-butyl-3-[4-[[1-(2-hydroxyethyl)pyrrolidin-2-yl]methylamino]-5-methanimidoyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
• PubChem CID: 178105489
• Molecular Formula: C33H47N9O2S
• Molecular Weight: 633.87 g/mol
• Exact Mass: 633.36
• IUPAC Name: 2-amino-4-[4-butyl-3-[4-[[1-(2-hydroxyethyl)pyrrolidin-2-yl]methylamino]-5-methanimidoyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
• SMILES: [H]/N=C/c1c(NCC2CCCN2CCO)nc(-c2noc(-c3c(CCC)sc(N)c3C#N)c2CCCC)nc1N1CCCC(C)C1
• InChI: InChI=1S/C33H47N9O2S/c1-4-6-12-23-28(40-44-29(23)27-24(17-34)30(36)45-26(27)9-5-2)32-38-31(37-19-22-11-8-13-41(22)15-16-43)25(18-35)33(39-32)42-14-7-10-21(3)20-42/h18,21-22,35,43H,4-16,19-20,36H2,1-3H3,(H,37,38,39)/b35-18+
• InChIKey: UAIINTCTCVBWMB-MWBNBJEGSA-N
• XLogP: 5.71
• TPSA: 164.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.87
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-butyl-3-[4-[[1-(2-hydroxyethyl)pyrrolidin-2-yl]methylamino]-5-methanimidoyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-butyl-3-[4-[[1-(2-hydroxyethyl)pyrrolidin-2-yl]methylamino]-5-methanimidoyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile (CID 178105489) is 2-amino-4-[4-butyl-3-[4-[[1-(2-hydroxyethyl)pyrrolidin-2-yl]methylamino]-5-methanimidoyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-butyl-3-[4-[[1-(2-hydroxyethyl)pyrrolidin-2-yl]methylamino]-5-methanimidoyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-butyl-3-[4-[[1-(2-hydroxyethyl)pyrrolidin-2-yl]methylamino]-5-methanimidoyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile is [H]/N=C/c1c(NCC2CCCN2CCO)nc(-c2noc(-c3c(CCC)sc(N)c3C#N)c2CCCC)nc1N1CCCC(C)C1.

What is the InChIKey of 2-amino-4-[4-butyl-3-[4-[[1-(2-hydroxyethyl)pyrrolidin-2-yl]methylamino]-5-methanimidoyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?

The InChIKey is UAIINTCTCVBWMB-MWBNBJEGSA-N. The full InChI is InChI=1S/C33H47N9O2S/c1-4-6-12-23-28(40-44-29(23)27-24(17-34)30(36)45-26(27)9-5-2)32-38-31(37-19-22-11-8-13-41(22)15-16-43)25(18-35)33(39-32)42-14-7-10-21(3)20-42/h18,21-22,35,43H,4-16,19-20,36H2,1-3H3,(H,37,38,39)/b35-18+.

What are the key properties of 2-amino-4-[4-butyl-3-[4-[[1-(2-hydroxyethyl)pyrrolidin-2-yl]methylamino]-5-methanimidoyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?

2-amino-4-[4-butyl-3-[4-[[1-(2-hydroxyethyl)pyrrolidin-2-yl]methylamino]-5-methanimidoyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile has a molecular weight of 633.87 g/mol, XLogP of 5.71, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-butyl-3-[4-[[1-(2-hydroxyethyl)pyrrolidin-2-yl]methylamino]-5-methanimidoyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile is sourced from PubChem (CID 178105489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).