tert-butyl 4-[[4-(2-methyl-1-benzofuran-3-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate

C29H35N5O4S — CID 122427930

IUPACtert-butyl 4-[[4-(2-methyl-1-benzofuran-3-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
SMILESCc1oc2ccccc2c1-c1nc(N2CCOCC2)nc2c(CN3CCN(C(=O)OC(C)(C)C)CC3)csc12
InChIInChI=1S/C29H35N5O4S/c1-19-23(21-7-5-6-8-22(21)37-19)25-26-24(30-27(31-25)33-13-15-36-16-14-33)20(18-39-26)17-32-9-11-34(12-10-32)28(35)38-29(2,3)4/h5-8,18H,9-17H2,1-4H3
InChIKeyQGVNAQUDPOITHQ-UHFFFAOYSA-N
MW549.70 g/mol
LogP5.30
Rot. Bonds4

About tert-butyl 4-[[4-(2-methyl-1-benzofuran-3-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-(2-methyl-1-benzofuran-3-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate (PubChem CID 122427930) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-methyl-1-benzofuran-3-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(2-methyl-1-benzofuran-3-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
PubChem CID122427930
Molecular FormulaC29H35N5O4S
Molecular Weight549.70 g/mol
Exact Mass549.24
IUPAC Nametert-butyl 4-[[4-(2-methyl-1-benzofuran-3-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
SMILESCc1oc2ccccc2c1-c1nc(N2CCOCC2)nc2c(CN3CCN(C(=O)OC(C)(C)C)CC3)csc12
InChIInChI=1S/C29H35N5O4S/c1-19-23(21-7-5-6-8-22(21)37-19)25-26-24(30-27(31-25)33-13-15-36-16-14-33)20(18-39-26)17-32-9-11-34(12-10-32)28(35)38-29(2,3)4/h5-8,18H,9-17H2,1-4H3
InChIKeyQGVNAQUDPOITHQ-UHFFFAOYSA-N
XLogP5.30
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-methyl-1-benzofuran-3-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(2-methyl-1-benzofuran-3-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate (CID 122427930) is tert-butyl 4-[[4-(2-methyl-1-benzofuran-3-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(2-methyl-1-benzofuran-3-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(2-methyl-1-benzofuran-3-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate is Cc1oc2ccccc2c1-c1nc(N2CCOCC2)nc2c(CN3CCN(C(=O)OC(C)(C)C)CC3)csc12.
What is the InChIKey of tert-butyl 4-[[4-(2-methyl-1-benzofuran-3-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?
The InChIKey is QGVNAQUDPOITHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-19-23(21-7-5-6-8-22(21)37-19)25-26-24(30-27(31-25)33-13-15-36-16-14-33)20(18-39-26)17-32-9-11-34(12-10-32)28(35)38-29(2,3)4/h5-8,18H,9-17H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-(2-methyl-1-benzofuran-3-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(2-methyl-1-benzofuran-3-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate has a molecular weight of 549.70 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(2-methyl-1-benzofuran-3-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122427930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).