2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(2R)-1-phenylmethoxypropan-2-yl]purin-6-amine

C30H28FN7O — CID 68667926

IUPAC2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(2R)-1-phenylmethoxypropan-2-yl]purin-6-amine
SMILESC[C@H](COCc1ccccc1)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21
InChIInChI=1S/C30H28FN7O/c1-20(17-39-18-21-7-3-2-4-8-21)38-19-35-27-29(33-12-11-22-15-34-26-10-6-5-9-25(22)26)36-28(37-30(27)38)23-13-24(31)16-32-14-23/h2-10,13-16,19-20,34H,11-12,17-18H2,1H3,(H,33,36,37)/t20-/m1/s1
InChIKeyQIPFBJYNSDYWNK-HXUWFJFHSA-N
MW521.60 g/mol
LogP5.94
Rot. Bonds10

About 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(2R)-1-phenylmethoxypropan-2-yl]purin-6-amine

2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(2R)-1-phenylmethoxypropan-2-yl]purin-6-amine (PubChem CID 68667926) has the molecular formula C30H28FN7O and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(2R)-1-phenylmethoxypropan-2-yl]purin-6-amine.

Molecular Properties

Compound Name2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(2R)-1-phenylmethoxypropan-2-yl]purin-6-amine
PubChem CID68667926
Molecular FormulaC30H28FN7O
Molecular Weight521.60 g/mol
Exact Mass521.23
IUPAC Name2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(2R)-1-phenylmethoxypropan-2-yl]purin-6-amine
SMILESC[C@H](COCc1ccccc1)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21
InChIInChI=1S/C30H28FN7O/c1-20(17-39-18-21-7-3-2-4-8-21)38-19-35-27-29(33-12-11-22-15-34-26-10-6-5-9-25(22)26)36-28(37-30(27)38)23-13-24(31)16-32-14-23/h2-10,13-16,19-20,34H,11-12,17-18H2,1H3,(H,33,36,37)/t20-/m1/s1
InChIKeyQIPFBJYNSDYWNK-HXUWFJFHSA-N
XLogP5.94
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(2R)-1-phenylmethoxypropan-2-yl]purin-6-amine?
The IUPAC name of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(2R)-1-phenylmethoxypropan-2-yl]purin-6-amine (CID 68667926) is 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(2R)-1-phenylmethoxypropan-2-yl]purin-6-amine.
What is the SMILES notation for 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(2R)-1-phenylmethoxypropan-2-yl]purin-6-amine?
The canonical SMILES for 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(2R)-1-phenylmethoxypropan-2-yl]purin-6-amine is C[C@H](COCc1ccccc1)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21.
What is the InChIKey of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(2R)-1-phenylmethoxypropan-2-yl]purin-6-amine?
The InChIKey is QIPFBJYNSDYWNK-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H28FN7O/c1-20(17-39-18-21-7-3-2-4-8-21)38-19-35-27-29(33-12-11-22-15-34-26-10-6-5-9-25(22)26)36-28(37-30(27)38)23-13-24(31)16-32-14-23/h2-10,13-16,19-20,34H,11-12,17-18H2,1H3,(H,33,36,37)/t20-/m1/s1.
What are the key properties of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(2R)-1-phenylmethoxypropan-2-yl]purin-6-amine?
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(2R)-1-phenylmethoxypropan-2-yl]purin-6-amine has a molecular weight of 521.60 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(2R)-1-phenylmethoxypropan-2-yl]purin-6-amine is sourced from PubChem (CID 68667926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).