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

C24H32N8O3S — CID 118012116

IUPACtert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2csc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C24H32N8O3S/c1-24(2,3)35-23(33)32-6-4-30(5-7-32)14-17-15-36-20-18(16-12-26-21(25)27-13-16)28-22(29-19(17)20)31-8-10-34-11-9-31/h12-13,15H,4-11,14H2,1-3H3,(H2,25,26,27)
InChIKeyOFYPKJJUVIMRAQ-UHFFFAOYSA-N
MW512.64 g/mol
LogP2.62
Rot. Bonds4

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

tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate (PubChem CID 118012116) has the molecular formula C24H32N8O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-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)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
PubChem CID118012116
Molecular FormulaC24H32N8O3S
Molecular Weight512.64 g/mol
Exact Mass512.23
IUPAC Nametert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2csc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C24H32N8O3S/c1-24(2,3)35-23(33)32-6-4-30(5-7-32)14-17-15-36-20-18(16-12-26-21(25)27-13-16)28-22(29-19(17)20)31-8-10-34-11-9-31/h12-13,15H,4-11,14H2,1-3H3,(H2,25,26,27)
InChIKeyOFYPKJJUVIMRAQ-UHFFFAOYSA-N
XLogP2.62
TPSA122.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 52.62
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)-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)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate (CID 118012116) is tert-butyl 4-[[4-(2-aminopyrimidin-5-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-aminopyrimidin-5-yl)-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)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2csc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc23)CC1.
What is the InChIKey of tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?
The InChIKey is OFYPKJJUVIMRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O3S/c1-24(2,3)35-23(33)32-6-4-30(5-7-32)14-17-15-36-20-18(16-12-26-21(25)27-13-16)28-22(29-19(17)20)31-8-10-34-11-9-31/h12-13,15H,4-11,14H2,1-3H3,(H2,25,26,27).
What are the key properties of tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate has a molecular weight of 512.64 g/mol, XLogP of 2.62, 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)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118012116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).