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

C25H32ClN7O3S — CID 86682106

IUPACethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(CN(C)Cc3cc4nc(Cl)nc(N5CCOCC5)c4s3)CC2)nc1
InChIInChI=1S/C25H32ClN7O3S/c1-3-36-23(34)18-13-27-25(28-14-18)33-6-4-17(5-7-33)15-31(2)16-19-12-20-21(37-19)22(30-24(26)29-20)32-8-10-35-11-9-32/h12-14,17H,3-11,15-16H2,1-2H3
InChIKeyYXSRBUNPFJSJMO-UHFFFAOYSA-N
MW546.10 g/mol
LogP3.50
Rot. Bonds8

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

ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 86682106) has the molecular formula C25H32ClN7O3S and a molecular weight of 546.10 g/mol. Its IUPAC name is ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
PubChem CID86682106
Molecular FormulaC25H32ClN7O3S
Molecular Weight546.10 g/mol
Exact Mass545.20
IUPAC Nameethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(CN(C)Cc3cc4nc(Cl)nc(N5CCOCC5)c4s3)CC2)nc1
InChIInChI=1S/C25H32ClN7O3S/c1-3-36-23(34)18-13-27-25(28-14-18)33-6-4-17(5-7-33)15-31(2)16-19-12-20-21(37-19)22(30-24(26)29-20)32-8-10-35-11-9-32/h12-14,17H,3-11,15-16H2,1-2H3
InChIKeyYXSRBUNPFJSJMO-UHFFFAOYSA-N
XLogP3.50
TPSA96.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.10
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate (CID 86682106) is ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl-methylamino]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]pyrimidin-6-yl)methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCC(CN(C)Cc3cc4nc(Cl)nc(N5CCOCC5)c4s3)CC2)nc1.
What is the InChIKey of ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is YXSRBUNPFJSJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O3S/c1-3-36-23(34)18-13-27-25(28-14-18)33-6-4-17(5-7-33)15-31(2)16-19-12-20-21(37-19)22(30-24(26)29-20)32-8-10-35-11-9-32/h12-14,17H,3-11,15-16H2,1-2H3.
What are the key properties of ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 546.10 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 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]pyrimidin-6-yl)methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 86682106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).