4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine

C19H20N8O — CID 66549094

About 4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine

4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 66549094) has the molecular formula C19H20N8O and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

• Compound Name: 4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
• PubChem CID: 66549094
• Molecular Formula: C19H20N8O
• Molecular Weight: 376.42 g/mol
• Exact Mass: 376.18
• IUPAC Name: 4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
• SMILES: CNc1cccc2c1[nH]c1nc(Oc3cncnc3)nc(N3CC[C@@H](N)C3)c12
• InChI: InChI=1S/C19H20N8O/c1-21-14-4-2-3-13-15-17(24-16(13)14)25-19(28-12-7-22-10-23-8-12)26-18(15)27-6-5-11(20)9-27/h2-4,7-8,10-11,21H,5-6,9,20H2,1H3,(H,24,25,26)/t11-/m1/s1
• InChIKey: RDCMZLZKWCGSFX-LLVKDONJSA-N
• XLogP: 2.27
• TPSA: 117.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.42
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine?

The IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine (CID 66549094) is 4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine.

What is the SMILES notation for 4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine?

The canonical SMILES for 4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine is CNc1cccc2c1[nH]c1nc(Oc3cncnc3)nc(N3CC[C@@H](N)C3)c12.

What is the InChIKey of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine?

The InChIKey is RDCMZLZKWCGSFX-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20N8O/c1-21-14-4-2-3-13-15-17(24-16(13)14)25-19(28-12-7-22-10-23-8-12)26-18(15)27-6-5-11(20)9-27/h2-4,7-8,10-11,21H,5-6,9,20H2,1H3,(H,24,25,26)/t11-/m1/s1.

What are the key properties of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine?

4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 376.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 66549094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).