(3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-3-ol

C₂₂H₂₆N₆O — CID 146112603

About (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-3-ol

(3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-3-ol (PubChem CID 146112603) has the molecular formula C₂₂H₂₆N₆O and a molecular weight of 390.49 g/mol. Its IUPAC name is (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-3-ol
• PubChem CID: 146112603
• Molecular Formula: C₂₂H₂₆N₆O
• Molecular Weight: 390.49 g/mol
• Exact Mass: 390.22
• IUPAC Name: (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-3-ol
• SMILES: CNc1cc(N2C[C@H](O)C[C@@H]2CNC(c2ccccc2)c2ccccn2)ncn1
• InChI: InChI=1S/C22H26N6O/c1-23-20-12-21(27-15-26-20)28-14-18(29)11-17(28)13-25-22(16-7-3-2-4-8-16)19-9-5-6-10-24-19/h2-10,12,15,17-18,22,25,29H,11,13-14H2,1H3,(H,23,26,27)/t17-,18-,22?/m1/s1
• InChIKey: QXESLTSBPHVBRL-XWATYHNTSA-N
• XLogP: 2.23
• TPSA: 86.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.49
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-3-ol?

The IUPAC name of (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-3-ol (CID 146112603) is (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-3-ol.

What is the SMILES notation for (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-3-ol?

The canonical SMILES for (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-3-ol is CNc1cc(N2C[C@H](O)C[C@@H]2CNC(c2ccccc2)c2ccccn2)ncn1.

What is the InChIKey of (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-3-ol?

The InChIKey is QXESLTSBPHVBRL-XWATYHNTSA-N. The full InChI is InChI=1S/C22H26N6O/c1-23-20-12-21(27-15-26-20)28-14-18(29)11-17(28)13-25-22(16-7-3-2-4-8-16)19-9-5-6-10-24-19/h2-10,12,15,17-18,22,25,29H,11,13-14H2,1H3,(H,23,26,27)/t17-,18-,22?/m1/s1.

What are the key properties of (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-3-ol?

(3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-3-ol has a molecular weight of 390.49 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-1-[6-(methylamino)pyrimidin-4-yl]-5-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 146112603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146112603 — identifiers, structure, computed properties (public domain)

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