1-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid

C16H24N6O3 — CID 122004296

IUPAC1-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCNc1cc(N2CCCC2CNC(=O)N2CCC(C(=O)O)C2)ncn1
InChIInChI=1S/C16H24N6O3/c1-17-13-7-14(20-10-19-13)22-5-2-3-12(22)8-18-16(25)21-6-4-11(9-21)15(23)24/h7,10-12H,2-6,8-9H2,1H3,(H,18,25)(H,23,24)(H,17,19,20)
InChIKeyXWEJZEGLZPUBOR-UHFFFAOYSA-N
MW348.41 g/mol
LogP0.60
Rot. Bonds5

About 1-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122004296) has the molecular formula C16H24N6O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122004296
Molecular FormulaC16H24N6O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Name1-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCNc1cc(N2CCCC2CNC(=O)N2CCC(C(=O)O)C2)ncn1
InChIInChI=1S/C16H24N6O3/c1-17-13-7-14(20-10-19-13)22-5-2-3-12(22)8-18-16(25)21-6-4-11(9-21)15(23)24/h7,10-12H,2-6,8-9H2,1H3,(H,18,25)(H,23,24)(H,17,19,20)
InChIKeyXWEJZEGLZPUBOR-UHFFFAOYSA-N
XLogP0.60
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3,3-difluoro-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]butanamide
CID 136536244
[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 80795011
6-(2-ethylazepan-1-yl)-N-methylpyrimidin-4-amine
CID 104693081
3-imidazol-1-yl-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]cyclobutane-1-carboxamide
CID 166277590
6-[(2S)-2-ethylpiperidin-1-yl]-N-methylpyrimidin-4-amine
CID 129372140
(2S)-2-[[(2R)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide
CID 95764406
(2R)-2-[[(2S)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide
CID 100838473
6-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]pyridazine-3-carboxamide
CID 146089677
N,N-dimethyl-6-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]pyridine-3-carboxamide
CID 146087317
6-[2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine
CID 136517302
N-methyl-4-[[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]methyl]benzamide
CID 119126315
N-methyl-6-[2-[(thian-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 119124051

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122004296) is 1-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid is CNc1cc(N2CCCC2CNC(=O)N2CCC(C(=O)O)C2)ncn1.
What is the InChIKey of 1-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XWEJZEGLZPUBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O3/c1-17-13-7-14(20-10-19-13)22-5-2-3-12(22)8-18-16(25)21-6-4-11(9-21)15(23)24/h7,10-12H,2-6,8-9H2,1H3,(H,18,25)(H,23,24)(H,17,19,20).
What are the key properties of 1-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 348.41 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122004296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).