(3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C15H23N5O2 — CID 72940402

IUPAC(3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCCNc1ccnc(N2C[C@@H]3CCN(C)C[C@]3(C(=O)O)C2)n1
InChIInChI=1S/C15H23N5O2/c1-3-16-12-4-6-17-14(18-12)20-8-11-5-7-19(2)9-15(11,10-20)13(21)22/h4,6,11H,3,5,7-10H2,1-2H3,(H,21,22)(H,16,17,18)/t11-,15-/m0/s1
InChIKeyPYOGCGBWEOJIMZ-NHYWBVRUSA-N
MW305.38 g/mol
LogP0.75
Rot. Bonds4

About (3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

(3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 72940402) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID72940402
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name(3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCCNc1ccnc(N2C[C@@H]3CCN(C)C[C@]3(C(=O)O)C2)n1
InChIInChI=1S/C15H23N5O2/c1-3-16-12-4-6-17-14(18-12)20-8-11-5-7-19(2)9-15(11,10-20)13(21)22/h4,6,11H,3,5,7-10H2,1-2H3,(H,21,22)(H,16,17,18)/t11-,15-/m0/s1
InChIKeyPYOGCGBWEOJIMZ-NHYWBVRUSA-N
XLogP0.75
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid with MolForge

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Related Compounds

1-(2-Amino-4-pyrimidinyl)-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid
CID 72859792
1-[4-(Ethylamino)-2-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid
CID 72915520
1-(Pyrimidin-4-yl)piperidine-3-carboxylic acid hydrochloride
CID 177800057
8-(4-Amino-2-pyrimidinyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56887185
(3aS*,7aR*)-2-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72910293
2-{1-[2-(Methylamino)pyrimidin-4-YL]piperidin-4-YL}acetic acid
CID 90487992
[2-(Pyrimidin-4-YL)-2,8-diazaspiro[4.5]decan-4-YL]methanol
CID 91910433
(3R)-1-(4-aminopyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97136635
1-[4-(Pyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 51046231
(2-Aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate
CID 23086434
2-[1-(2-Methylpyrimidin-4-yl)piperidin-4-yl]acetic acid
CID 57961671
1-(2-Methylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 62784178

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 72940402) is (3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CCNc1ccnc(N2C[C@@H]3CCN(C)C[C@]3(C(=O)O)C2)n1.
What is the InChIKey of (3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is PYOGCGBWEOJIMZ-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-3-16-12-4-6-17-14(18-12)20-8-11-5-7-19(2)9-15(11,10-20)13(21)22/h4,6,11H,3,5,7-10H2,1-2H3,(H,21,22)(H,16,17,18)/t11-,15-/m0/s1.
What are the key properties of (3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 72940402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).