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

C16H26N4O2 — CID 72906200

IUPAC(3S,4S)-4-propan-2-yl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCCNc1ncc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cn1
InChIInChI=1S/C16H26N4O2/c1-4-5-17-16-18-6-12(7-19-16)8-20-9-13(11(2)3)14(10-20)15(21)22/h6-7,11,13-14H,4-5,8-10H2,1-3H3,(H,21,22)(H,17,18,19)/t13-,14+/m0/s1
InChIKeyNKBMUAFZXNCYBV-UONOGXRCSA-N
MW306.41 g/mol
LogP2.09
Rot. Bonds7

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

(3S,4S)-4-propan-2-yl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 72906200) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (3S,4S)-4-propan-2-yl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-propan-2-yl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID72906200
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(3S,4S)-4-propan-2-yl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCCNc1ncc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cn1
InChIInChI=1S/C16H26N4O2/c1-4-5-17-16-18-6-12(7-19-16)8-20-9-13(11(2)3)14(10-20)15(21)22/h6-7,11,13-14H,4-5,8-10H2,1-3H3,(H,21,22)(H,17,18,19)/t13-,14+/m0/s1
InChIKeyNKBMUAFZXNCYBV-UONOGXRCSA-N
XLogP2.09
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-4-propan-2-yl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3S*,4S*)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 70714520
((3R*,4R*)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol
CID 72837174
(3S*,4S*)-4-isopropyl-1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-3-pyrrolidinecarboxylic acid
CID 72866859
(3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72910725
(3S*,4S*)-4-cyclopropyl-1-{[2-(ethylamino)-5-pyrimidinyl]methyl}-3-pyrrolidinecarboxylic acid
CID 72931863
(3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 86283799
1-((4-Amino-2-methylpyrimidin-5-yl)methyl)pyrrolidine-3-carboxylic acid
CID 166434688
3-Amino-1-{[2-(ethylamino)pyrimidin-5-YL]methyl}pyrrolidine-3-carboxylic acid
CID 56707605
2-[(3R)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide
CID 129623307
(3S*,4S*)-4-cyclopropyl-1-(5-ethyl-2-methyl-4-pyrimidinyl)-3-pyrrolidinecarboxylic acid
CID 133111171
2-[1-(5-Fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid
CID 135382638
(3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 86283525

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-propan-2-yl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-propan-2-yl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 72906200) is (3S,4S)-4-propan-2-yl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-propan-2-yl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-propan-2-yl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid is CCCNc1ncc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cn1.
What is the InChIKey of (3S,4S)-4-propan-2-yl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NKBMUAFZXNCYBV-UONOGXRCSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-4-5-17-16-18-6-12(7-19-16)8-20-9-13(11(2)3)14(10-20)15(21)22/h6-7,11,13-14H,4-5,8-10H2,1-3H3,(H,21,22)(H,17,18,19)/t13-,14+/m0/s1.
What are the key properties of (3S,4S)-4-propan-2-yl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-propan-2-yl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-propan-2-yl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72906200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).