(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol

C₂₀H₂₈N₆O — CID 166285882

About (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol

(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol (PubChem CID 166285882) has the molecular formula C₂₀H₂₈N₆O and a molecular weight of 368.49 g/mol. Its IUPAC name is (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol
• PubChem CID: 166285882
• Molecular Formula: C₂₀H₂₈N₆O
• Molecular Weight: 368.49 g/mol
• Exact Mass: 368.23
• IUPAC Name: (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol
• SMILES: CN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC2CCCc3ncccc32)ncn1
• InChI: InChI=1S/C20H28N6O/c1-25(2)19-10-20(24-13-23-19)26-12-15(27)9-14(26)11-22-18-7-3-6-17-16(18)5-4-8-21-17/h4-5,8,10,13-15,18,22,27H,3,6-7,9,11-12H2,1-2H3/t14-,15-,18?/m1/s1
• InChIKey: AZYYLFHDOXRQQI-QOYAAKSSSA-N
• XLogP: 1.54
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.49
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol?

The IUPAC name of (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol (CID 166285882) is (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol.

What is the SMILES notation for (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol?

The canonical SMILES for (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol is CN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC2CCCc3ncccc32)ncn1.

What is the InChIKey of (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol?

The InChIKey is AZYYLFHDOXRQQI-QOYAAKSSSA-N. The full InChI is InChI=1S/C20H28N6O/c1-25(2)19-10-20(24-13-23-19)26-12-15(27)9-14(26)11-22-18-7-3-6-17-16(18)5-4-8-21-17/h4-5,8,10,13-15,18,22,27H,3,6-7,9,11-12H2,1-2H3/t14-,15-,18?/m1/s1.

What are the key properties of (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol?

(3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol has a molecular weight of 368.49 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-1-[6-(dimethylamino)pyrimidin-4-yl]-5-[(5,6,7,8-tetrahydroquinolin-5-ylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 166285882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166285882 — identifiers, structure, computed properties (public domain)

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