6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine

C21H20F2N8O — CID 58733297

About 6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine

6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 58733297) has the molecular formula C21H20F2N8O and a molecular weight of 438.44 g/mol. Its IUPAC name is 6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 58733297
• Molecular Formula: C21H20F2N8O
• Molecular Weight: 438.44 g/mol
• Exact Mass: 438.17
• IUPAC Name: 6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine
• SMILES: Nc1nc(Nc2cc(F)c(Oc3ccnc4[nH]ccc34)c(F)c2)cc(N2CC[C@@H](N)C2)n1
• InChI: InChI=1S/C21H20F2N8O/c22-14-7-12(28-17-9-18(30-21(25)29-17)31-6-3-11(24)10-31)8-15(23)19(14)32-16-2-5-27-20-13(16)1-4-26-20/h1-2,4-5,7-9,11H,3,6,10,24H2,(H,26,27)(H3,25,28,29,30)/t11-/m1/s1
• InChIKey: PHJGCOWOAWLNBF-LLVKDONJSA-N
• XLogP: 3.29
• TPSA: 131.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.44
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine (CID 58733297) is 6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine is Nc1nc(Nc2cc(F)c(Oc3ccnc4[nH]ccc34)c(F)c2)cc(N2CC[C@@H](N)C2)n1.

What is the InChIKey of 6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine?

The InChIKey is PHJGCOWOAWLNBF-LLVKDONJSA-N. The full InChI is InChI=1S/C21H20F2N8O/c22-14-7-12(28-17-9-18(30-21(25)29-17)31-6-3-11(24)10-31)8-15(23)19(14)32-16-2-5-27-20-13(16)1-4-26-20/h1-2,4-5,7-9,11H,3,6,10,24H2,(H,26,27)(H3,25,28,29,30)/t11-/m1/s1.

What are the key properties of 6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine?

6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 438.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58733297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).