[(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol

C₂₂H₃₀N₆O — CID 155555568

About [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol

[(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol (PubChem CID 155555568) has the molecular formula C₂₂H₃₀N₆O and a molecular weight of 394.52 g/mol. Its IUPAC name is [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

• Compound Name: [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol
• PubChem CID: 155555568
• Molecular Formula: C₂₂H₃₀N₆O
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.25
• IUPAC Name: [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol
• SMILES: CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(CO)CCNC3)nc12
• InChI: InChI=1S/C22H30N6O/c1-16(2)18-12-26-28-20(24-11-17-6-4-3-5-7-17)10-19(27-21(18)28)25-14-22(15-29)8-9-23-13-22/h3-7,10,12,16,23-24,29H,8-9,11,13-15H2,1-2H3,(H,25,27)/t22-/m0/s1
• InChIKey: AUZGEDPWRMYCLE-QFIPXVFZSA-N
• XLogP: 2.85
• TPSA: 86.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol?

The IUPAC name of [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol (CID 155555568) is [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol.

What is the SMILES notation for [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol?

The canonical SMILES for [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol is CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(CO)CCNC3)nc12.

What is the InChIKey of [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol?

The InChIKey is AUZGEDPWRMYCLE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30N6O/c1-16(2)18-12-26-28-20(24-11-17-6-4-3-5-7-17)10-19(27-21(18)28)25-14-22(15-29)8-9-23-13-22/h3-7,10,12,16,23-24,29H,8-9,11,13-15H2,1-2H3,(H,25,27)/t22-/m0/s1.

What are the key properties of [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol?

[(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 394.52 g/mol, XLogP of 2.85, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 155555568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155555568 — identifiers, structure, computed properties (public domain)

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