(3S)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid

C23H27N5O2 — CID 58513660

IUPAC(3S)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CC[C@H](C(=O)O)C4)c3)n2)c1
InChIInChI=1S/C23H27N5O2/c1-15-8-16(2)10-20(9-15)25-23-24-6-4-21(26-23)28-11-17(3)19(14-28)13-27-7-5-18(12-27)22(29)30/h4,6,8-11,14,18H,5,7,12-13H2,1-3H3,(H,29,30)(H,24,25,26)/t18-/m0/s1
InChIKeyGJIZSZDBGLKUSJ-SFHVURJKSA-N
MW405.50 g/mol
LogP3.84
Rot. Bonds6

About (3S)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 58513660) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is (3S)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID58513660
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name(3S)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CC[C@H](C(=O)O)C4)c3)n2)c1
InChIInChI=1S/C23H27N5O2/c1-15-8-16(2)10-20(9-15)25-23-24-6-4-21(26-23)28-11-17(3)19(14-28)13-27-7-5-18(12-27)22(29)30/h4,6,8-11,14,18H,5,7,12-13H2,1-3H3,(H,29,30)(H,24,25,26)/t18-/m0/s1
InChIKeyGJIZSZDBGLKUSJ-SFHVURJKSA-N
XLogP3.84
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid (CID 58513660) is (3S)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CC[C@H](C(=O)O)C4)c3)n2)c1.
What is the InChIKey of (3S)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GJIZSZDBGLKUSJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-15-8-16(2)10-20(9-15)25-23-24-6-4-21(26-23)28-11-17(3)19(14-28)13-27-7-5-18(12-27)22(29)30/h4,6,8-11,14,18H,5,7,12-13H2,1-3H3,(H,29,30)(H,24,25,26)/t18-/m0/s1.
What are the key properties of (3S)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 405.50 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58513660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).