2-chloro-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

C17H24ClN5O4 — CID 166746468

IUPAC2-chloro-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(Cl)nc2c1CN(C(=O)O)C2
InChIInChI=1S/C17H24ClN5O4/c1-10-7-21(16(26)27-17(2,3)4)5-6-23(10)13-11-8-22(15(24)25)9-12(11)19-14(18)20-13/h10H,5-9H2,1-4H3,(H,24,25)/t10-/m0/s1
InChIKeyOFCAZZQVEZGNEV-JTQLQIEISA-N
MW397.86 g/mol
LogP2.57
Rot. Bonds1

About 2-chloro-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

2-chloro-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (PubChem CID 166746468) has the molecular formula C17H24ClN5O4 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-chloro-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
PubChem CID166746468
Molecular FormulaC17H24ClN5O4
Molecular Weight397.86 g/mol
Exact Mass397.15
IUPAC Name2-chloro-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(Cl)nc2c1CN(C(=O)O)C2
InChIInChI=1S/C17H24ClN5O4/c1-10-7-21(16(26)27-17(2,3)4)5-6-23(10)13-11-8-22(15(24)25)9-12(11)19-14(18)20-13/h10H,5-9H2,1-4H3,(H,24,25)/t10-/m0/s1
InChIKeyOFCAZZQVEZGNEV-JTQLQIEISA-N
XLogP2.57
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-Butyl 2,4-dichloro-5,7-dihydro-6H-pyrrolo(3,4-d)pyrimidine-6-carboxylate
CID 17998715
Tert-butyl 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 157023383
Tert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 157023390
Tert-butyl 2-chloro-4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 174329492
Tert-butyl 4-(fluoroamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 174329494
Tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 156843669
tert-butyl 4-amino-2-(trifluoromethyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 178201014
tert-butyl 2-amino-4-chloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
CID 46864163
1,1-Dimethylethyl 2-amino-5,7-dihydro-4-iodo-6H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 53236812
Tert-butyl 4-amino-5H-pyrrolo[3,4-D]pyrimidine-6(7H)-carboxylate
CID 58478389
2-(4-Methyl-piperazin-1-yl)-5,7-dihydro-pyrrolo[3,4-d]pyrimidine-6-carboxylic acid tert-butyl ester
CID 59493735
2-Chloro-4-dimethylamino-5,7-dihydro-pyrrolo[3,4-d]pyrimidine-6-carboxylic acid tert-butyl ester
CID 59493807

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-chloro-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (CID 166746468) is 2-chloro-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-chloro-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-chloro-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(Cl)nc2c1CN(C(=O)O)C2.
What is the InChIKey of 2-chloro-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The InChIKey is OFCAZZQVEZGNEV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H24ClN5O4/c1-10-7-21(16(26)27-17(2,3)4)5-6-23(10)13-11-8-22(15(24)25)9-12(11)19-14(18)20-13/h10H,5-9H2,1-4H3,(H,24,25)/t10-/m0/s1.
What are the key properties of 2-chloro-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
2-chloro-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid has a molecular weight of 397.86 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 166746468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).