4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid

C17H25N5O4 — CID 175100532

IUPAC4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCc1nc(OC[C@@H]2CCCN2C)nc(N2CCN(C(=O)O)CC2)c1C=O
InChIInChI=1S/C17H25N5O4/c1-12-14(10-23)15(21-6-8-22(9-7-21)17(24)25)19-16(18-12)26-11-13-4-3-5-20(13)2/h10,13H,3-9,11H2,1-2H3,(H,24,25)/t13-/m0/s1
InChIKeyCAILOKGYMNNOKP-ZDUSSCGKSA-N
MW363.42 g/mol
LogP0.87
Rot. Bonds5

About 4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid

4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175100532) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID175100532
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Name4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCc1nc(OC[C@@H]2CCCN2C)nc(N2CCN(C(=O)O)CC2)c1C=O
InChIInChI=1S/C17H25N5O4/c1-12-14(10-23)15(21-6-8-22(9-7-21)17(24)25)19-16(18-12)26-11-13-4-3-5-20(13)2/h10,13H,3-9,11H2,1-2H3,(H,24,25)/t13-/m0/s1
InChIKeyCAILOKGYMNNOKP-ZDUSSCGKSA-N
XLogP0.87
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid
CID 174199953
4-[4-bromo-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid
CID 174234411
4-[7-bromo-6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid
CID 174158210
4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid
CID 174238315
4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid
CID 174234374
1-[5-ethyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]azepane
CID 163223465
3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 166746415
1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146389808
1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 175291172
7-[7-bromo-6-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 175930542
4-[7-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 155211227
(3S)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 155211103

Frequently Asked Questions

What is the IUPAC name of 4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175100532) is 4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid is Cc1nc(OC[C@@H]2CCCN2C)nc(N2CCN(C(=O)O)CC2)c1C=O.
What is the InChIKey of 4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is CAILOKGYMNNOKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-12-14(10-23)15(21-6-8-22(9-7-21)17(24)25)19-16(18-12)26-11-13-4-3-5-20(13)2/h10,13H,3-9,11H2,1-2H3,(H,24,25)/t13-/m0/s1.
What are the key properties of 4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid?
4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175100532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).