(3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H25N5O2 — CID 50985405

IUPAC(3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cnc(N2C[C@@H]3CN(C4CCCC4)C[C@]3(C(=O)O)C2)nc1N
InChIInChI=1S/C17H25N5O2/c1-11-6-19-16(20-14(11)18)22-8-12-7-21(13-4-2-3-5-13)9-17(12,10-22)15(23)24/h6,12-13H,2-5,7-10H2,1H3,(H,23,24)(H2,18,19,20)/t12-,17-/m0/s1
InChIKeyVYHAAHLNSVRVBC-SJCJKPOMSA-N
MW331.42 g/mol
LogP1.13
Rot. Bonds3

About (3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50985405) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50985405
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name(3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cnc(N2C[C@@H]3CN(C4CCCC4)C[C@]3(C(=O)O)C2)nc1N
InChIInChI=1S/C17H25N5O2/c1-11-6-19-16(20-14(11)18)22-8-12-7-21(13-4-2-3-5-13)9-17(12,10-22)15(23)24/h6,12-13H,2-5,7-10H2,1H3,(H,23,24)(H2,18,19,20)/t12-,17-/m0/s1
InChIKeyVYHAAHLNSVRVBC-SJCJKPOMSA-N
XLogP1.13
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR*,6aR*)-2-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-5-(2-methoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72852007
(3aR,6aR)-5-cyclopentyl-N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 50977618
(3aR*,6aR*)-2-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-5-(3-methoxypropyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72862590
1-((4-Amino-2-methylpyrimidin-5-yl)methyl)pyrrolidine-3-carboxylic acid
CID 166434688
(3aS*,6aS*)-2-(2-amino-4-pyrimidinyl)-5-(cyclobutylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72870427
(3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[4-(ethylamino)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72913079
(3aR*,6aR*)-2-cyclopentyl-5-(5-propyl-4-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 133117500
(3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 56910356
(3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72849868
(3aR*,6aR*)-2-allyl-5-[5-fluoro-4-(methylamino)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72864778
(3aS*,6aS*)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxo-2-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 133121821
(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133130279

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50985405) is (3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1cnc(N2C[C@@H]3CN(C4CCCC4)C[C@]3(C(=O)O)C2)nc1N.
What is the InChIKey of (3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is VYHAAHLNSVRVBC-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-11-6-19-16(20-14(11)18)22-8-12-7-21(13-4-2-3-5-13)9-17(12,10-22)15(23)24/h6,12-13H,2-5,7-10H2,1H3,(H,23,24)(H2,18,19,20)/t12-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50985405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).