(2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid

C20H22ClN5O3 — CID 67217910

IUPAC(2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCC(=O)N1c1cccc(Nc2ncc(Cl)c(NC3CC3)n2)c1
InChIInChI=1S/C20H22ClN5O3/c1-2-20(18(28)29)9-8-16(27)26(20)14-5-3-4-13(10-14)24-19-22-11-15(21)17(25-19)23-12-6-7-12/h3-5,10-12H,2,6-9H2,1H3,(H,28,29)(H2,22,23,24,25)/t20-/m0/s1
InChIKeyIXBAIOCITKJBDK-FQEVSTJZSA-N
MW415.88 g/mol
LogP3.81
Rot. Bonds7

About (2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid

(2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 67217910) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is (2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID67217910
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name(2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCC(=O)N1c1cccc(Nc2ncc(Cl)c(NC3CC3)n2)c1
InChIInChI=1S/C20H22ClN5O3/c1-2-20(18(28)29)9-8-16(27)26(20)14-5-3-4-13(10-14)24-19-22-11-15(21)17(25-19)23-12-6-7-12/h3-5,10-12H,2,6-9H2,1H3,(H,28,29)(H2,22,23,24,25)/t20-/m0/s1
InChIKeyIXBAIOCITKJBDK-FQEVSTJZSA-N
XLogP3.81
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid (CID 67217910) is (2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)CCC(=O)N1c1cccc(Nc2ncc(Cl)c(NC3CC3)n2)c1.
What is the InChIKey of (2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is IXBAIOCITKJBDK-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-2-20(18(28)29)9-8-16(27)26(20)14-5-3-4-13(10-14)24-19-22-11-15(21)17(25-19)23-12-6-7-12/h3-5,10-12H,2,6-9H2,1H3,(H,28,29)(H2,22,23,24,25)/t20-/m0/s1.
What are the key properties of (2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 415.88 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67217910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).