4-[4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-tert-butyl-1,3-thiazole

C30H32N8S — CID 118405083

About 4-[4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-tert-butyl-1,3-thiazole

4-[4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-tert-butyl-1,3-thiazole (PubChem CID 118405083) has the molecular formula C30H32N8S and a molecular weight of 536.71 g/mol. Its IUPAC name is 4-[4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-tert-butyl-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-tert-butyl-1,3-thiazole
• PubChem CID: 118405083
• Molecular Formula: C30H32N8S
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.25
• IUPAC Name: 4-[4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-tert-butyl-1,3-thiazole
• SMILES: CC(C)(C)c1nc(-c2cc3c(-c4nc(N5CC[C@H]6NCC[C@H]65)c5c(C6CC6)cncc5n4)ccnc3[nH]2)cs1
• InChI: InChI=1S/C30H32N8S/c1-30(2,3)29-36-23(15-39-29)21-12-18-17(6-9-33-26(18)34-21)27-35-22-14-31-13-19(16-4-5-16)25(22)28(37-27)38-11-8-20-24(38)7-10-32-20/h6,9,12-16,20,24,32H,4-5,7-8,10-11H2,1-3H3,(H,33,34)/t20-,24-/m1/s1
• InChIKey: RLIFFITZBDQNKR-HYBUGGRVSA-N
• XLogP: 5.81
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-tert-butyl-1,3-thiazole?

The IUPAC name of 4-[4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-tert-butyl-1,3-thiazole (CID 118405083) is 4-[4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-tert-butyl-1,3-thiazole.

What is the SMILES notation for 4-[4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-tert-butyl-1,3-thiazole?

The canonical SMILES for 4-[4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-tert-butyl-1,3-thiazole is CC(C)(C)c1nc(-c2cc3c(-c4nc(N5CC[C@H]6NCC[C@H]65)c5c(C6CC6)cncc5n4)ccnc3[nH]2)cs1.

What is the InChIKey of 4-[4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-tert-butyl-1,3-thiazole?

The InChIKey is RLIFFITZBDQNKR-HYBUGGRVSA-N. The full InChI is InChI=1S/C30H32N8S/c1-30(2,3)29-36-23(15-39-29)21-12-18-17(6-9-33-26(18)34-21)27-35-22-14-31-13-19(16-4-5-16)25(22)28(37-27)38-11-8-20-24(38)7-10-32-20/h6,9,12-16,20,24,32H,4-5,7-8,10-11H2,1-3H3,(H,33,34)/t20-,24-/m1/s1.

What are the key properties of 4-[4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-tert-butyl-1,3-thiazole?

4-[4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-tert-butyl-1,3-thiazole has a molecular weight of 536.71 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-tert-butyl-1,3-thiazole is sourced from PubChem (CID 118405083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).