4-propan-2-yl-2-[2-[5-(2-pyrido[3,2-d]pyrimidin-4-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]propyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C28H26N10S — CID 129147355

About 4-propan-2-yl-2-[2-[5-(2-pyrido[3,2-d]pyrimidin-4-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]propyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-propan-2-yl-2-[2-[5-(2-pyrido[3,2-d]pyrimidin-4-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]propyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 129147355) has the molecular formula C28H26N10S and a molecular weight of 534.65 g/mol. Its IUPAC name is 4-propan-2-yl-2-[2-[5-(2-pyrido[3,2-d]pyrimidin-4-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]propyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-propan-2-yl-2-[2-[5-(2-pyrido[3,2-d]pyrimidin-4-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]propyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 129147355
• Molecular Formula: C28H26N10S
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.21
• IUPAC Name: 4-propan-2-yl-2-[2-[5-(2-pyrido[3,2-d]pyrimidin-4-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]propyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: CC(C)c1nc(CC(C)c2nc(CC(C)c3ncnc4cccnc34)nc3scnc23)nc2[nH]cc(C#N)c12
• InChI: InChI=1S/C28H26N10S/c1-14(2)22-21-17(10-29)11-31-27(21)37-19(35-22)9-16(4)24-26-28(39-13-34-26)38-20(36-24)8-15(3)23-25-18(32-12-33-23)6-5-7-30-25/h5-7,11-16H,8-9H2,1-4H3,(H,31,35,37)
• InChIKey: MKLRLLACSBDRTQ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 142.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-[2-[5-(2-pyrido[3,2-d]pyrimidin-4-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]propyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 4-propan-2-yl-2-[2-[5-(2-pyrido[3,2-d]pyrimidin-4-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]propyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 129147355) is 4-propan-2-yl-2-[2-[5-(2-pyrido[3,2-d]pyrimidin-4-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]propyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-propan-2-yl-2-[2-[5-(2-pyrido[3,2-d]pyrimidin-4-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]propyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-propan-2-yl-2-[2-[5-(2-pyrido[3,2-d]pyrimidin-4-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]propyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CC(C)c1nc(CC(C)c2nc(CC(C)c3ncnc4cccnc34)nc3scnc23)nc2[nH]cc(C#N)c12.

What is the InChIKey of 4-propan-2-yl-2-[2-[5-(2-pyrido[3,2-d]pyrimidin-4-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]propyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is MKLRLLACSBDRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N10S/c1-14(2)22-21-17(10-29)11-31-27(21)37-19(35-22)9-16(4)24-26-28(39-13-34-26)38-20(36-24)8-15(3)23-25-18(32-12-33-23)6-5-7-30-25/h5-7,11-16H,8-9H2,1-4H3,(H,31,35,37).

What are the key properties of 4-propan-2-yl-2-[2-[5-(2-pyrido[3,2-d]pyrimidin-4-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]propyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

4-propan-2-yl-2-[2-[5-(2-pyrido[3,2-d]pyrimidin-4-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]propyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 534.65 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-propan-2-yl-2-[2-[5-(2-pyrido[3,2-d]pyrimidin-4-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]propyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 129147355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).