N-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C₂₈H₃₂N₆O₂ — CID 70686968

About N-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 70686968) has the molecular formula C₂₈H₃₂N₆O₂ and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 70686968
• Molecular Formula: C₂₈H₃₂N₆O₂
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.26
• IUPAC Name: N-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: c1cncc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NC[C@@H]4CCCO4)c23)c1
• InChI: InChI=1S/C28H32N6O2/c1-2-13-34(12-1)14-16-36-22-9-7-20(8-10-22)26-24(21-5-3-11-29-17-21)25-27(31-19-32-28(25)33-26)30-18-23-6-4-15-35-23/h3,5,7-11,17,19,23H,1-2,4,6,12-16,18H2,(H2,30,31,32,33)/t23-/m0/s1
• InChIKey: QLCIIESATDMYLX-QHCPKHFHSA-N
• XLogP: 4.75
• TPSA: 88.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 70686968) is N-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is c1cncc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NC[C@@H]4CCCO4)c23)c1.

What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is QLCIIESATDMYLX-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-2-13-34(12-1)14-16-36-22-9-7-20(8-10-22)26-24(21-5-3-11-29-17-21)25-27(31-19-32-28(25)33-26)30-18-23-6-4-15-35-23/h3,5,7-11,17,19,23H,1-2,4,6,12-16,18H2,(H2,30,31,32,33)/t23-/m0/s1.

What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

N-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 484.60 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 70686968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 70686968 — identifiers, structure, computed properties (public domain)

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