methyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate

C25H33N7O6S2 — CID 122432361

IUPACmethyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2c(C)sc3c(-c4cnc(OC)c(NS(C)(=O)=O)c4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C25H33N7O6S2/c1-16-18(15-30-5-7-32(8-6-30)25(33)37-3)21-22(39-16)20(27-24(28-21)31-9-11-38-12-10-31)17-13-19(29-40(4,34)35)23(36-2)26-14-17/h13-14,29H,5-12,15H2,1-4H3
InChIKeyQLQIDDCWSPNFEA-UHFFFAOYSA-N
MW591.72 g/mol
LogP2.16
Rot. Bonds7

About methyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate

methyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate (PubChem CID 122432361) has the molecular formula C25H33N7O6S2 and a molecular weight of 591.72 g/mol. Its IUPAC name is methyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
PubChem CID122432361
Molecular FormulaC25H33N7O6S2
Molecular Weight591.72 g/mol
Exact Mass591.19
IUPAC Namemethyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2c(C)sc3c(-c4cnc(OC)c(NS(C)(=O)=O)c4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C25H33N7O6S2/c1-16-18(15-30-5-7-32(8-6-30)25(33)37-3)21-22(39-16)20(27-24(28-21)31-9-11-38-12-10-31)17-13-19(29-40(4,34)35)23(36-2)26-14-17/h13-14,29H,5-12,15H2,1-4H3
InChIKeyQLQIDDCWSPNFEA-UHFFFAOYSA-N
XLogP2.16
TPSA139.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate (CID 122432361) is methyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2c(C)sc3c(-c4cnc(OC)c(NS(C)(=O)=O)c4)nc(N4CCOCC4)nc23)CC1.
What is the InChIKey of methyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?
The InChIKey is QLQIDDCWSPNFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O6S2/c1-16-18(15-30-5-7-32(8-6-30)25(33)37-3)21-22(39-16)20(27-24(28-21)31-9-11-38-12-10-31)17-13-19(29-40(4,34)35)23(36-2)26-14-17/h13-14,29H,5-12,15H2,1-4H3.
What are the key properties of methyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?
methyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate has a molecular weight of 591.72 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122432361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).