(2S)-4-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C18H23ClN6O4 — CID 166746427

IUPAC(2S)-4-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CCN(C(=O)O)[C@@H](CC#N)C3)c2C1
InChIInChI=1S/C18H23ClN6O4/c1-18(2,3)29-17(28)24-9-12-13(10-24)21-15(19)22-14(12)23-6-7-25(16(26)27)11(8-23)4-5-20/h11H,4,6-10H2,1-3H3,(H,26,27)/t11-/m0/s1
InChIKeyAJDONFQTELXRIY-NSHDSACASA-N
MW422.87 g/mol
LogP2.46
Rot. Bonds2

About (2S)-4-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

(2S)-4-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 166746427) has the molecular formula C18H23ClN6O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is (2S)-4-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID166746427
Molecular FormulaC18H23ClN6O4
Molecular Weight422.87 g/mol
Exact Mass422.15
IUPAC Name(2S)-4-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CCN(C(=O)O)[C@@H](CC#N)C3)c2C1
InChIInChI=1S/C18H23ClN6O4/c1-18(2,3)29-17(28)24-9-12-13(10-24)21-15(19)22-14(12)23-6-7-25(16(26)27)11(8-23)4-5-20/h11H,4,6-10H2,1-3H3,(H,26,27)/t11-/m0/s1
InChIKeyAJDONFQTELXRIY-NSHDSACASA-N
XLogP2.46
TPSA122.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-4-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 166746427) is (2S)-4-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CCN(C(=O)O)[C@@H](CC#N)C3)c2C1.
What is the InChIKey of (2S)-4-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is AJDONFQTELXRIY-NSHDSACASA-N. The full InChI is InChI=1S/C18H23ClN6O4/c1-18(2,3)29-17(28)24-9-12-13(10-24)21-15(19)22-14(12)23-6-7-25(16(26)27)11(8-23)4-5-20/h11H,4,6-10H2,1-3H3,(H,26,27)/t11-/m0/s1.
What are the key properties of (2S)-4-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
(2S)-4-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 422.87 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 166746427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).