ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C24H37N7O3S — CID 44572149

IUPACethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCC(N(C)C)CC3)cc(N3CCCC(CO)C3)n2)nc1C
InChIInChI=1S/C24H37N7O3S/c1-5-34-22(33)21-16(2)25-24(35-21)28-23-26-19(30-11-8-18(9-12-30)29(3)4)13-20(27-23)31-10-6-7-17(14-31)15-32/h13,17-18,32H,5-12,14-15H2,1-4H3,(H,25,26,27,28)
InChIKeyZSJMZFAWBPGBEA-UHFFFAOYSA-N
MW503.67 g/mol
LogP2.90
Rot. Bonds8

About ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 44572149) has the molecular formula C24H37N7O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID44572149
Molecular FormulaC24H37N7O3S
Molecular Weight503.67 g/mol
Exact Mass503.27
IUPAC Nameethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCC(N(C)C)CC3)cc(N3CCCC(CO)C3)n2)nc1C
InChIInChI=1S/C24H37N7O3S/c1-5-34-22(33)21-16(2)25-24(35-21)28-23-26-19(30-11-8-18(9-12-30)29(3)4)13-20(27-23)31-10-6-7-17(14-31)15-32/h13,17-18,32H,5-12,14-15H2,1-4H3,(H,25,26,27,28)
InChIKeyZSJMZFAWBPGBEA-UHFFFAOYSA-N
XLogP2.90
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 44572149) is ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N3CCC(N(C)C)CC3)cc(N3CCCC(CO)C3)n2)nc1C.
What is the InChIKey of ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZSJMZFAWBPGBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O3S/c1-5-34-22(33)21-16(2)25-24(35-21)28-23-26-19(30-11-8-18(9-12-30)29(3)4)13-20(27-23)31-10-6-7-17(14-31)15-32/h13,17-18,32H,5-12,14-15H2,1-4H3,(H,25,26,27,28).
What are the key properties of ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 503.67 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 44572149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).