2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

C13H17ClN4O3 — CID 175831054

IUPAC2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
SMILESCC1(O)CCCN(c2nc(Cl)nc3c2CN(C(=O)O)C3)C1
InChIInChI=1S/C13H17ClN4O3/c1-13(21)3-2-4-17(7-13)10-8-5-18(12(19)20)6-9(8)15-11(14)16-10/h21H,2-7H2,1H3,(H,19,20)
InChIKeyIOTXPYGZGXJNEG-UHFFFAOYSA-N
MW312.76 g/mol
LogP1.47
Rot. Bonds1

About 2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (PubChem CID 175831054) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is 2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
PubChem CID175831054
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC Name2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
SMILESCC1(O)CCCN(c2nc(Cl)nc3c2CN(C(=O)O)C3)C1
InChIInChI=1S/C13H17ClN4O3/c1-13(21)3-2-4-17(7-13)10-8-5-18(12(19)20)6-9(8)15-11(14)16-10/h21H,2-7H2,1H3,(H,19,20)
InChIKeyIOTXPYGZGXJNEG-UHFFFAOYSA-N
XLogP1.47
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 175924243
1-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 114043436
2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 87107658
tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 175539376
(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534628
1-(4,6-dichloro-1,3,5-triazin-2-yl)-4-methylazepan-4-ol
CID 107405815
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylpiperidin-3-ol
CID 102716221
1-(5-chloro-2-pyridinyl)-3-methylpiperidin-3-ol
CID 115871312
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone
CID 134410704
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylpiperidin-3-ol
CID 115871396
[2-chloro-6-(methylamino)-4-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115875022
4-(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
CID 151274683

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (CID 175831054) is 2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is CC1(O)CCCN(c2nc(Cl)nc3c2CN(C(=O)O)C3)C1.
What is the InChIKey of 2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The InChIKey is IOTXPYGZGXJNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3/c1-13(21)3-2-4-17(7-13)10-8-5-18(12(19)20)6-9(8)15-11(14)16-10/h21H,2-7H2,1H3,(H,19,20).
What are the key properties of 2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid has a molecular weight of 312.76 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 175831054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).