(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid

C19H18ClN7O2 — CID 155098031

IUPAC(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Nc2cncc(-c3cnc(Nc4cccc(Cl)c4)nc3)n2)C1
InChIInChI=1S/C19H18ClN7O2/c20-13-2-1-3-14(6-13)25-18-22-7-12(8-23-18)16-9-21-10-17(26-16)24-15-4-5-27(11-15)19(28)29/h1-3,6-10,15H,4-5,11H2,(H,24,26)(H,28,29)(H,22,23,25)/t15-/m0/s1
InChIKeyXIZMKQHMTNOUPY-HNNXBMFYSA-N
MW411.85 g/mol
LogP3.49
Rot. Bonds5

About (3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid

(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 155098031) has the molecular formula C19H18ClN7O2 and a molecular weight of 411.85 g/mol. Its IUPAC name is (3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID155098031
Molecular FormulaC19H18ClN7O2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC Name(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Nc2cncc(-c3cnc(Nc4cccc(Cl)c4)nc3)n2)C1
InChIInChI=1S/C19H18ClN7O2/c20-13-2-1-3-14(6-13)25-18-22-7-12(8-23-18)16-9-21-10-17(26-16)24-15-4-5-27(11-15)19(28)29/h1-3,6-10,15H,4-5,11H2,(H,24,26)(H,28,29)(H,22,23,25)/t15-/m0/s1
InChIKeyXIZMKQHMTNOUPY-HNNXBMFYSA-N
XLogP3.49
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid (CID 155098031) is (3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](Nc2cncc(-c3cnc(Nc4cccc(Cl)c4)nc3)n2)C1.
What is the InChIKey of (3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is XIZMKQHMTNOUPY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18ClN7O2/c20-13-2-1-3-14(6-13)25-18-22-7-12(8-23-18)16-9-21-10-17(26-16)24-15-4-5-27(11-15)19(28)29/h1-3,6-10,15H,4-5,11H2,(H,24,26)(H,28,29)(H,22,23,25)/t15-/m0/s1.
What are the key properties of (3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid?
(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 411.85 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155098031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).