1-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one

C21H26N6O3 — CID 90166702

IUPAC1-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCCn1c(-c2ccc(OC)nc2)nc2c(O[C@H]3CCN(C(=O)C(C)C)C3)ncnc21
InChIInChI=1S/C21H26N6O3/c1-5-27-18(14-6-7-16(29-4)22-10-14)25-17-19(27)23-12-24-20(17)30-15-8-9-26(11-15)21(28)13(2)3/h6-7,10,12-13,15H,5,8-9,11H2,1-4H3/t15-/m0/s1
InChIKeyYSNFQMYIOFYSQP-HNNXBMFYSA-N
MW410.48 g/mol
LogP2.55
Rot. Bonds6

About 1-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one

1-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 90166702) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID90166702
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name1-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCCn1c(-c2ccc(OC)nc2)nc2c(O[C@H]3CCN(C(=O)C(C)C)C3)ncnc21
InChIInChI=1S/C21H26N6O3/c1-5-27-18(14-6-7-16(29-4)22-10-14)25-17-19(27)23-12-24-20(17)30-15-8-9-26(11-15)21(28)13(2)3/h6-7,10,12-13,15H,5,8-9,11H2,1-4H3/t15-/m0/s1
InChIKeyYSNFQMYIOFYSQP-HNNXBMFYSA-N
XLogP2.55
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one (CID 90166702) is 1-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one is CCn1c(-c2ccc(OC)nc2)nc2c(O[C@H]3CCN(C(=O)C(C)C)C3)ncnc21.
What is the InChIKey of 1-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is YSNFQMYIOFYSQP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-5-27-18(14-6-7-16(29-4)22-10-14)25-17-19(27)23-12-24-20(17)30-15-8-9-26(11-15)21(28)13(2)3/h6-7,10,12-13,15H,5,8-9,11H2,1-4H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 410.48 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 90166702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).