4-[(3aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclobutyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine

C29H27FN8 — CID 118405249

About 4-[(3aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclobutyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine

4-[(3aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclobutyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine (PubChem CID 118405249) has the molecular formula C29H27FN8 and a molecular weight of 506.59 g/mol. Its IUPAC name is 4-[(3aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclobutyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(3aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclobutyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
• PubChem CID: 118405249
• Molecular Formula: C29H27FN8
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.23
• IUPAC Name: 4-[(3aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclobutyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
• SMILES: Fc1cccnc1-c1cc2c(-c3nc(N4CCC5NCC[C@H]54)c4c(C5CCC5)cncc4n3)ccnc2[nH]1
• InChI: InChI=1S/C29H27FN8/c30-20-5-2-9-33-26(20)22-13-18-17(6-10-34-27(18)35-22)28-36-23-15-31-14-19(16-3-1-4-16)25(23)29(37-28)38-12-8-21-24(38)7-11-32-21/h2,5-6,9-10,13-16,21,24,32H,1,3-4,7-8,11-12H2,(H,34,35)/t21?,24-/m1/s1
• InChIKey: CXFCIGCPNZXEIE-MQNHUJCZSA-N
• XLogP: 4.98
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclobutyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine?

The IUPAC name of 4-[(3aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclobutyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine (CID 118405249) is 4-[(3aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclobutyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine.

What is the SMILES notation for 4-[(3aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclobutyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine?

The canonical SMILES for 4-[(3aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclobutyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine is Fc1cccnc1-c1cc2c(-c3nc(N4CCC5NCC[C@H]54)c4c(C5CCC5)cncc4n3)ccnc2[nH]1.

What is the InChIKey of 4-[(3aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclobutyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine?

The InChIKey is CXFCIGCPNZXEIE-MQNHUJCZSA-N. The full InChI is InChI=1S/C29H27FN8/c30-20-5-2-9-33-26(20)22-13-18-17(6-10-34-27(18)35-22)28-36-23-15-31-14-19(16-3-1-4-16)25(23)29(37-28)38-12-8-21-24(38)7-11-32-21/h2,5-6,9-10,13-16,21,24,32H,1,3-4,7-8,11-12H2,(H,34,35)/t21?,24-/m1/s1.

What are the key properties of 4-[(3aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclobutyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine?

4-[(3aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclobutyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine has a molecular weight of 506.59 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-5-cyclobutyl-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 118405249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).