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

C20H30N8O2S — CID 42643892

IUPAC(2S)-1-N-[5-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1ccnc(N(C)CCN(C)C)n1
InChIInChI=1S/C20H30N8O2S/c1-13-15(14-7-9-22-17(24-14)27(5)12-11-26(3)4)31-18(23-13)25-19(30)28-10-6-8-20(28,2)16(21)29/h7,9H,6,8,10-12H2,1-5H3,(H2,21,29)(H,23,25,30)/t20-/m0/s1
InChIKeyXGPOESSTWCMYPH-FQEVSTJZSA-N
MW446.58 g/mol
LogP1.78
Rot. Bonds7

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

(2S)-1-N-[5-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide (PubChem CID 42643892) has the molecular formula C20H30N8O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is (2S)-1-N-[5-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[5-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
PubChem CID42643892
Molecular FormulaC20H30N8O2S
Molecular Weight446.58 g/mol
Exact Mass446.22
IUPAC Name(2S)-1-N-[5-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1ccnc(N(C)CCN(C)C)n1
InChIInChI=1S/C20H30N8O2S/c1-13-15(14-7-9-22-17(24-14)27(5)12-11-26(3)4)31-18(23-13)25-19(30)28-10-6-8-20(28,2)16(21)29/h7,9H,6,8,10-12H2,1-5H3,(H2,21,29)(H,23,25,30)/t20-/m0/s1
InChIKeyXGPOESSTWCMYPH-FQEVSTJZSA-N
XLogP1.78
TPSA120.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-N-[5-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[5-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide (CID 42643892) is (2S)-1-N-[5-[2-[2-(dimethylamino)ethyl-methylamino]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-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-[5-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide is Cc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1ccnc(N(C)CCN(C)C)n1.
What is the InChIKey of (2S)-1-N-[5-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide?
The InChIKey is XGPOESSTWCMYPH-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H30N8O2S/c1-13-15(14-7-9-22-17(24-14)27(5)12-11-26(3)4)31-18(23-13)25-19(30)28-10-6-8-20(28,2)16(21)29/h7,9H,6,8,10-12H2,1-5H3,(H2,21,29)(H,23,25,30)/t20-/m0/s1.
What are the key properties of (2S)-1-N-[5-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[5-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide has a molecular weight of 446.58 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 42643892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).