ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl)amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate

C24H28ClN7O4S — CID 87222704

IUPACethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl)amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(CNC(=O)c3cc4nc(Cl)nc(N5CCOCC5)c4s3)CC2)nc1
InChIInChI=1S/C24H28ClN7O4S/c1-2-36-22(34)16-13-27-24(28-14-16)32-5-3-15(4-6-32)12-26-21(33)18-11-17-19(37-18)20(30-23(25)29-17)31-7-9-35-10-8-31/h11,13-15H,2-10,12H2,1H3,(H,26,33)
InChIKeyVJJQRSSXSVOSOE-UHFFFAOYSA-N
MW546.05 g/mol
LogP2.79
Rot. Bonds7

About ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl)amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate

ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl)amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 87222704) has the molecular formula C24H28ClN7O4S and a molecular weight of 546.05 g/mol. Its IUPAC name is ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl)amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl)amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
PubChem CID87222704
Molecular FormulaC24H28ClN7O4S
Molecular Weight546.05 g/mol
Exact Mass545.16
IUPAC Nameethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl)amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(CNC(=O)c3cc4nc(Cl)nc(N5CCOCC5)c4s3)CC2)nc1
InChIInChI=1S/C24H28ClN7O4S/c1-2-36-22(34)16-13-27-24(28-14-16)32-5-3-15(4-6-32)12-26-21(33)18-11-17-19(37-18)20(30-23(25)29-17)31-7-9-35-10-8-31/h11,13-15H,2-10,12H2,1H3,(H,26,33)
InChIKeyVJJQRSSXSVOSOE-UHFFFAOYSA-N
XLogP2.79
TPSA122.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.05
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl)amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl)amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl)amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate (CID 87222704) is ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl)amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl)amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl)amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCC(CNC(=O)c3cc4nc(Cl)nc(N5CCOCC5)c4s3)CC2)nc1.
What is the InChIKey of ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl)amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is VJJQRSSXSVOSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O4S/c1-2-36-22(34)16-13-27-24(28-14-16)32-5-3-15(4-6-32)12-26-21(33)18-11-17-19(37-18)20(30-23(25)29-17)31-7-9-35-10-8-31/h11,13-15H,2-10,12H2,1H3,(H,26,33).
What are the key properties of ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl)amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl)amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 546.05 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl)amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 87222704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).