ethyl 4-[2,6-bis(dimethylamino)pyrimidin-4-yl]-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate

C25H31Cl2FN8O3S — CID 25224017

IUPACethyl 4-[2,6-bis(dimethylamino)pyrimidin-4-yl]-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1-c1cc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C25H31Cl2FN8O3S/c1-7-39-23(38)21-19(15-10-16(34(3)4)32-24(31-15)35(5)6)33-25(40-21)36-9-8-14(13(28)11-36)30-22(37)20-18(27)17(26)12(2)29-20/h10,13-14,29H,7-9,11H2,1-6H3,(H,30,37)/t13-,14+/m0/s1
InChIKeyDUHPJSMQTDRFGI-UONOGXRCSA-N
MW613.55 g/mol
LogP4.20
Rot. Bonds8

About ethyl 4-[2,6-bis(dimethylamino)pyrimidin-4-yl]-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate

ethyl 4-[2,6-bis(dimethylamino)pyrimidin-4-yl]-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 25224017) has the molecular formula C25H31Cl2FN8O3S and a molecular weight of 613.55 g/mol. Its IUPAC name is ethyl 4-[2,6-bis(dimethylamino)pyrimidin-4-yl]-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2,6-bis(dimethylamino)pyrimidin-4-yl]-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID25224017
Molecular FormulaC25H31Cl2FN8O3S
Molecular Weight613.55 g/mol
Exact Mass612.16
IUPAC Nameethyl 4-[2,6-bis(dimethylamino)pyrimidin-4-yl]-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1-c1cc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C25H31Cl2FN8O3S/c1-7-39-23(38)21-19(15-10-16(34(3)4)32-24(31-15)35(5)6)33-25(40-21)36-9-8-14(13(28)11-36)30-22(37)20-18(27)17(26)12(2)29-20/h10,13-14,29H,7-9,11H2,1-6H3,(H,30,37)/t13-,14+/m0/s1
InChIKeyDUHPJSMQTDRFGI-UONOGXRCSA-N
XLogP4.20
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[2,6-bis(dimethylamino)pyrimidin-4-yl]-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,6-bis(dimethylamino)pyrimidin-4-yl]-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-[2,6-bis(dimethylamino)pyrimidin-4-yl]-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 25224017) is ethyl 4-[2,6-bis(dimethylamino)pyrimidin-4-yl]-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2,6-bis(dimethylamino)pyrimidin-4-yl]-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-[2,6-bis(dimethylamino)pyrimidin-4-yl]-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1-c1cc(N(C)C)nc(N(C)C)n1.
What is the InChIKey of ethyl 4-[2,6-bis(dimethylamino)pyrimidin-4-yl]-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is DUHPJSMQTDRFGI-UONOGXRCSA-N. The full InChI is InChI=1S/C25H31Cl2FN8O3S/c1-7-39-23(38)21-19(15-10-16(34(3)4)32-24(31-15)35(5)6)33-25(40-21)36-9-8-14(13(28)11-36)30-22(37)20-18(27)17(26)12(2)29-20/h10,13-14,29H,7-9,11H2,1-6H3,(H,30,37)/t13-,14+/m0/s1.
What are the key properties of ethyl 4-[2,6-bis(dimethylamino)pyrimidin-4-yl]-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate?
ethyl 4-[2,6-bis(dimethylamino)pyrimidin-4-yl]-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 613.55 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,6-bis(dimethylamino)pyrimidin-4-yl]-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 25224017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).