3-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]pyrrolidine-1-carboxylic acid

C21H23N5O3 — CID 123573558

IUPAC3-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCNc1nccc(-c2cc(NC3CCN(C(=O)O)C3)c3cc(OC)ccc3c2)n1
InChIInChI=1S/C21H23N5O3/c1-22-20-23-7-5-18(25-20)14-9-13-3-4-16(29-2)11-17(13)19(10-14)24-15-6-8-26(12-15)21(27)28/h3-5,7,9-11,15,24H,6,8,12H2,1-2H3,(H,27,28)(H,22,23,25)
InChIKeyXQNUOEQRYYYNBR-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.51
Rot. Bonds5

About 3-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]pyrrolidine-1-carboxylic acid

3-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 123573558) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID123573558
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name3-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCNc1nccc(-c2cc(NC3CCN(C(=O)O)C3)c3cc(OC)ccc3c2)n1
InChIInChI=1S/C21H23N5O3/c1-22-20-23-7-5-18(25-20)14-9-13-3-4-16(29-2)11-17(13)19(10-14)24-15-6-8-26(12-15)21(27)28/h3-5,7,9-11,15,24H,6,8,12H2,1-2H3,(H,27,28)(H,22,23,25)
InChIKeyXQNUOEQRYYYNBR-UHFFFAOYSA-N
XLogP3.51
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

4-[4-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-methoxynaphthalen-2-yl]-N-methylpyrimidin-2-amine
CID 53258284
(3S)-3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 68726312
N-(2-hydroxyethyl)-2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]acetamide
CID 53257948
tert-butyl N-[3-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamate
CID 53257822
2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]-N-(3-morpholin-4-ylpropyl)acetamide
CID 67493734
2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]acetamide
CID 53258879
4-(6-methoxynaphthalen-2-yl)-N-methylpyrimidin-2-amine
CID 116900581
methyl 2-[4-[[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]amino]piperidin-1-yl]-6-methylpyrimidine-4-carboxylate
CID 58336435
N-[4-(diethylamino)butyl]-2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]acetamide
CID 67493925
(2,4-dimethoxyphenyl)-[4-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
CID 66552003
2-amino-6-(diethylamino)-N-[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]hexanamide
CID 67307532
4-[(4-methoxy-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 139925030

Frequently Asked Questions

What is the IUPAC name of 3-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]pyrrolidine-1-carboxylic acid (CID 123573558) is 3-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]pyrrolidine-1-carboxylic acid is CNc1nccc(-c2cc(NC3CCN(C(=O)O)C3)c3cc(OC)ccc3c2)n1.
What is the InChIKey of 3-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is XQNUOEQRYYYNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-22-20-23-7-5-18(25-20)14-9-13-3-4-16(29-2)11-17(13)19(10-14)24-15-6-8-26(12-15)21(27)28/h3-5,7,9-11,15,24H,6,8,12H2,1-2H3,(H,27,28)(H,22,23,25).
What are the key properties of 3-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]pyrrolidine-1-carboxylic acid?
3-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 393.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 123573558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).