(2S)-1-N-[5-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide

C24H29N7O2S — CID 42644363

IUPAC(2S)-1-N-[5-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
SMILESCCN(Cc1ccccc1)c1nccc(-c2sc(NC(=O)N3CCC[C@@]3(C)C(N)=O)nc2C)n1
InChIInChI=1S/C24H29N7O2S/c1-4-30(15-17-9-6-5-7-10-17)21-26-13-11-18(28-21)19-16(2)27-22(34-19)29-23(33)31-14-8-12-24(31,3)20(25)32/h5-7,9-11,13H,4,8,12,14-15H2,1-3H3,(H2,25,32)(H,27,29,33)/t24-/m0/s1
InChIKeyUHTCYYZDKLDSFJ-DEOSSOPVSA-N
MW479.61 g/mol
LogP3.81
Rot. Bonds7

About (2S)-1-N-[5-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide

(2S)-1-N-[5-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide (PubChem CID 42644363) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is (2S)-1-N-[5-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[5-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
PubChem CID42644363
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC Name(2S)-1-N-[5-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
SMILESCCN(Cc1ccccc1)c1nccc(-c2sc(NC(=O)N3CCC[C@@]3(C)C(N)=O)nc2C)n1
InChIInChI=1S/C24H29N7O2S/c1-4-30(15-17-9-6-5-7-10-17)21-26-13-11-18(28-21)19-16(2)27-22(34-19)29-23(33)31-14-8-12-24(31,3)20(25)32/h5-7,9-11,13H,4,8,12,14-15H2,1-3H3,(H2,25,32)(H,27,29,33)/t24-/m0/s1
InChIKeyUHTCYYZDKLDSFJ-DEOSSOPVSA-N
XLogP3.81
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[5-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide (CID 42644363) is (2S)-1-N-[5-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-[5-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-[5-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide is CCN(Cc1ccccc1)c1nccc(-c2sc(NC(=O)N3CCC[C@@]3(C)C(N)=O)nc2C)n1.
What is the InChIKey of (2S)-1-N-[5-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide?
The InChIKey is UHTCYYZDKLDSFJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-4-30(15-17-9-6-5-7-10-17)21-26-13-11-18(28-21)19-16(2)27-22(34-19)29-23(33)31-14-8-12-24(31,3)20(25)32/h5-7,9-11,13H,4,8,12,14-15H2,1-3H3,(H2,25,32)(H,27,29,33)/t24-/m0/s1.
What are the key properties of (2S)-1-N-[5-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[5-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide has a molecular weight of 479.61 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 42644363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).