6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C23H32N6O2 — CID 146171807

IUPAC6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCC[C@H](CCOC)Oc1nc(N)c2cnn(Cc3ccc(N4CCCC4)cc3)c2n1
InChIInChI=1S/C23H32N6O2/c1-3-6-19(11-14-30-2)31-23-26-21(24)20-15-25-29(22(20)27-23)16-17-7-9-18(10-8-17)28-12-4-5-13-28/h7-10,15,19H,3-6,11-14,16H2,1-2H3,(H2,24,26,27)/t19-/m1/s1
InChIKeyRSGCNRUNHSFLKT-LJQANCHMSA-N
MW424.55 g/mol
LogP3.64
Rot. Bonds10

About 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146171807) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID146171807
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCC[C@H](CCOC)Oc1nc(N)c2cnn(Cc3ccc(N4CCCC4)cc3)c2n1
InChIInChI=1S/C23H32N6O2/c1-3-6-19(11-14-30-2)31-23-26-21(24)20-15-25-29(22(20)27-23)16-17-7-9-18(10-8-17)28-12-4-5-13-28/h7-10,15,19H,3-6,11-14,16H2,1-2H3,(H2,24,26,27)/t19-/m1/s1
InChIKeyRSGCNRUNHSFLKT-LJQANCHMSA-N
XLogP3.64
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 146171807) is 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is CCC[C@H](CCOC)Oc1nc(N)c2cnn(Cc3ccc(N4CCCC4)cc3)c2n1.
What is the InChIKey of 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RSGCNRUNHSFLKT-LJQANCHMSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-3-6-19(11-14-30-2)31-23-26-21(24)20-15-25-29(22(20)27-23)16-17-7-9-18(10-8-17)28-12-4-5-13-28/h7-10,15,19H,3-6,11-14,16H2,1-2H3,(H2,24,26,27)/t19-/m1/s1.
What are the key properties of 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 424.55 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146171807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).