(3aR,7aR)-2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid;formic acid

C17H25N5O5 — CID 154918014

IUPAC(3aR,7aR)-2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid;formic acid
SMILESNc1cc(N2C[C@@H]3CCOC[C@]3(C(=O)O)C2)nc(N2CCCC2)n1.O=CO
InChIInChI=1S/C16H23N5O3.CH2O2/c17-12-7-13(19-15(18-12)20-4-1-2-5-20)21-8-11-3-6-24-10-16(11,9-21)14(22)23;2-1-3/h7,11H,1-6,8-10H2,(H,22,23)(H2,17,18,19);1H,(H,2,3)/t11-,16+;/m0./s1
InChIKeyYEUJDGMPMGASHI-DFIJPDEKSA-N
MW379.42 g/mol
LogP0.29
Rot. Bonds3

About (3aR,7aR)-2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid;formic acid

(3aR,7aR)-2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid;formic acid (PubChem CID 154918014) has the molecular formula C17H25N5O5 and a molecular weight of 379.42 g/mol. Its IUPAC name is (3aR,7aR)-2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid;formic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid;formic acid
PubChem CID154918014
Molecular FormulaC17H25N5O5
Molecular Weight379.42 g/mol
Exact Mass379.19
IUPAC Name(3aR,7aR)-2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid;formic acid
SMILESNc1cc(N2C[C@@H]3CCOC[C@]3(C(=O)O)C2)nc(N2CCCC2)n1.O=CO
InChIInChI=1S/C16H23N5O3.CH2O2/c17-12-7-13(19-15(18-12)20-4-1-2-5-20)21-8-11-3-6-24-10-16(11,9-21)14(22)23;2-1-3/h7,11H,1-6,8-10H2,(H,22,23)(H2,17,18,19);1H,(H,2,3)/t11-,16+;/m0./s1
InChIKeyYEUJDGMPMGASHI-DFIJPDEKSA-N
XLogP0.29
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3aR,7aR)-2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid;formic acid with MolForge

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Related Compounds

(3aR,7aR)-2-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812289
formic acid;(4R,5R)-7-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol
CID 154918505
(3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811365
formic acid;(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 154916287
(3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063286
(3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 70768667
(4S,5S)-9-(6-amino-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 163318530
6-piperazin-1-yl-2-piperidin-1-ylpyrimidin-4-amine
CID 67718296
(3aR,6aR)-5-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72921695
(3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 166273591
4-(2-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-4-yl)morpholine
CID 67897493
(3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154807422

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid;formic acid?
The IUPAC name of (3aR,7aR)-2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid;formic acid (CID 154918014) is (3aR,7aR)-2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid;formic acid.
What is the SMILES notation for (3aR,7aR)-2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid;formic acid?
The canonical SMILES for (3aR,7aR)-2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid;formic acid is Nc1cc(N2C[C@@H]3CCOC[C@]3(C(=O)O)C2)nc(N2CCCC2)n1.O=CO.
What is the InChIKey of (3aR,7aR)-2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid;formic acid?
The InChIKey is YEUJDGMPMGASHI-DFIJPDEKSA-N. The full InChI is InChI=1S/C16H23N5O3.CH2O2/c17-12-7-13(19-15(18-12)20-4-1-2-5-20)21-8-11-3-6-24-10-16(11,9-21)14(22)23;2-1-3/h7,11H,1-6,8-10H2,(H,22,23)(H2,17,18,19);1H,(H,2,3)/t11-,16+;/m0./s1.
What are the key properties of (3aR,7aR)-2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid;formic acid?
(3aR,7aR)-2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid;formic acid has a molecular weight of 379.42 g/mol, XLogP of 0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid;formic acid is sourced from PubChem (CID 154918014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).