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

C27H37N7O6S2 — CID 122428362

IUPACtert-butyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)OC(C)(C)C)CC4)csc23)cc1NS(C)(=O)=O
InChIInChI=1S/C27H37N7O6S2/c1-27(2,3)40-26(35)34-8-6-32(7-9-34)16-19-17-41-23-21(29-25(30-22(19)23)33-10-12-39-13-11-33)18-14-20(31-42(5,36)37)24(38-4)28-15-18/h14-15,17,31H,6-13,16H2,1-5H3
InChIKeyABUXQQPDPARCQB-UHFFFAOYSA-N
MW619.77 g/mol
LogP3.02
Rot. Bonds7

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

tert-butyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate (PubChem CID 122428362) has the molecular formula C27H37N7O6S2 and a molecular weight of 619.77 g/mol. Its IUPAC name is tert-butyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
PubChem CID122428362
Molecular FormulaC27H37N7O6S2
Molecular Weight619.77 g/mol
Exact Mass619.22
IUPAC Nametert-butyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)OC(C)(C)C)CC4)csc23)cc1NS(C)(=O)=O
InChIInChI=1S/C27H37N7O6S2/c1-27(2,3)40-26(35)34-8-6-32(7-9-34)16-19-17-41-23-21(29-25(30-22(19)23)33-10-12-39-13-11-33)18-14-20(31-42(5,36)37)24(38-4)28-15-18/h14-15,17,31H,6-13,16H2,1-5H3
InChIKeyABUXQQPDPARCQB-UHFFFAOYSA-N
XLogP3.02
TPSA139.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-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 tert-butyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate (CID 122428362) is tert-butyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)OC(C)(C)C)CC4)csc23)cc1NS(C)(=O)=O.
What is the InChIKey of tert-butyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?
The InChIKey is ABUXQQPDPARCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O6S2/c1-27(2,3)40-26(35)34-8-6-32(7-9-34)16-19-17-41-23-21(29-25(30-22(19)23)33-10-12-39-13-11-33)18-14-20(31-42(5,36)37)24(38-4)28-15-18/h14-15,17,31H,6-13,16H2,1-5H3.
What are the key properties of tert-butyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate has a molecular weight of 619.77 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122428362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).