2-tert-butyl-4-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole

C28H30N8S — CID 118225084

About 2-tert-butyl-4-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole

2-tert-butyl-4-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole (PubChem CID 118225084) has the molecular formula C28H30N8S and a molecular weight of 510.67 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole
• PubChem CID: 118225084
• Molecular Formula: C28H30N8S
• Molecular Weight: 510.67 g/mol
• Exact Mass: 510.23
• IUPAC Name: 2-tert-butyl-4-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole
• SMILES: CC(C)(C)c1nc(-c2cc3c(-c4nc(N5CCNCC5)c5c(C6CC6)cncc5n4)ccnc3[nH]2)cs1
• InChI: InChI=1S/C28H30N8S/c1-28(2,3)27-34-22(15-37-27)20-12-18-17(6-7-31-24(18)32-20)25-33-21-14-30-13-19(16-4-5-16)23(21)26(35-25)36-10-8-29-9-11-36/h6-7,12-16,29H,4-5,8-11H2,1-3H3,(H,31,32)
• InChIKey: UYYCIGUDYWCCDM-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.67
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole?

The IUPAC name of 2-tert-butyl-4-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole (CID 118225084) is 2-tert-butyl-4-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole.

What is the SMILES notation for 2-tert-butyl-4-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole?

The canonical SMILES for 2-tert-butyl-4-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole is CC(C)(C)c1nc(-c2cc3c(-c4nc(N5CCNCC5)c5c(C6CC6)cncc5n4)ccnc3[nH]2)cs1.

What is the InChIKey of 2-tert-butyl-4-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole?

The InChIKey is UYYCIGUDYWCCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8S/c1-28(2,3)27-34-22(15-37-27)20-12-18-17(6-7-31-24(18)32-20)25-33-21-14-30-13-19(16-4-5-16)23(21)26(35-25)36-10-8-29-9-11-36/h6-7,12-16,29H,4-5,8-11H2,1-3H3,(H,31,32).

What are the key properties of 2-tert-butyl-4-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole?

2-tert-butyl-4-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole has a molecular weight of 510.67 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole is sourced from PubChem (CID 118225084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).