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

C25H34N8O3S — CID 118012107

IUPACtert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
SMILESCc1sc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2c1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H34N8O3S/c1-16-18(15-31-5-7-33(8-6-31)24(34)36-25(2,3)4)20-21(37-16)19(17-13-27-22(26)28-14-17)29-23(30-20)32-9-11-35-12-10-32/h13-14H,5-12,15H2,1-4H3,(H2,26,27,28)
InChIKeyBXSCVAHJXXOWEV-UHFFFAOYSA-N
MW526.67 g/mol
LogP2.93
Rot. Bonds4

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

tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate (PubChem CID 118012107) has the molecular formula C25H34N8O3S and a molecular weight of 526.67 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
PubChem CID118012107
Molecular FormulaC25H34N8O3S
Molecular Weight526.67 g/mol
Exact Mass526.25
IUPAC Nametert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
SMILESCc1sc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2c1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H34N8O3S/c1-16-18(15-31-5-7-33(8-6-31)24(34)36-25(2,3)4)20-21(37-16)19(17-13-27-22(26)28-14-17)29-23(30-20)32-9-11-35-12-10-32/h13-14H,5-12,15H2,1-4H3,(H2,26,27,28)
InChIKeyBXSCVAHJXXOWEV-UHFFFAOYSA-N
XLogP2.93
TPSA122.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate (CID 118012107) is tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-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-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate is Cc1sc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2c1CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?
The InChIKey is BXSCVAHJXXOWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O3S/c1-16-18(15-31-5-7-33(8-6-31)24(34)36-25(2,3)4)20-21(37-16)19(17-13-27-22(26)28-14-17)29-23(30-20)32-9-11-35-12-10-32/h13-14H,5-12,15H2,1-4H3,(H2,26,27,28).
What are the key properties of tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate has a molecular weight of 526.67 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118012107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).