2-chloro-4-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

C16H23ClN4O2 — CID 86629512

IUPAC2-chloro-4-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCCOC[C@H]1CCCN1c1nc(Cl)nc2c1CN(C(C)C)C2=O
InChIInChI=1S/C16H23ClN4O2/c1-4-23-9-11-6-5-7-20(11)14-12-8-21(10(2)3)15(22)13(12)18-16(17)19-14/h10-11H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyPHKZDRKGSRTMPO-LLVKDONJSA-N
MW338.84 g/mol
LogP2.50
Rot. Bonds5

About 2-chloro-4-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

2-chloro-4-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 86629512) has the molecular formula C16H23ClN4O2 and a molecular weight of 338.84 g/mol. Its IUPAC name is 2-chloro-4-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-chloro-4-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID86629512
Molecular FormulaC16H23ClN4O2
Molecular Weight338.84 g/mol
Exact Mass338.15
IUPAC Name2-chloro-4-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCCOC[C@H]1CCCN1c1nc(Cl)nc2c1CN(C(C)C)C2=O
InChIInChI=1S/C16H23ClN4O2/c1-4-23-9-11-6-5-7-20(11)14-12-8-21(10(2)3)15(22)13(12)18-16(17)19-14/h10-11H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyPHKZDRKGSRTMPO-LLVKDONJSA-N
XLogP2.50
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-chloro-4-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 86629512) is 2-chloro-4-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-chloro-4-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-chloro-4-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CCOC[C@H]1CCCN1c1nc(Cl)nc2c1CN(C(C)C)C2=O.
What is the InChIKey of 2-chloro-4-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is PHKZDRKGSRTMPO-LLVKDONJSA-N. The full InChI is InChI=1S/C16H23ClN4O2/c1-4-23-9-11-6-5-7-20(11)14-12-8-21(10(2)3)15(22)13(12)18-16(17)19-14/h10-11H,4-9H2,1-3H3/t11-/m1/s1.
What are the key properties of 2-chloro-4-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-chloro-4-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 338.84 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 86629512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).