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

C20H28ClN5O3S — CID 57494058

IUPACtert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C20H28ClN5O3S/c1-20(2,3)29-19(27)26-6-4-24(5-7-26)13-14-12-15-16(30-14)17(23-18(21)22-15)25-8-10-28-11-9-25/h12H,4-11,13H2,1-3H3
InChIKeyFTUGDRKBXMMROC-UHFFFAOYSA-N
MW454.00 g/mol
LogP3.23
Rot. Bonds3

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

tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate (PubChem CID 57494058) has the molecular formula C20H28ClN5O3S and a molecular weight of 454.00 g/mol. Its IUPAC name is tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate
PubChem CID57494058
Molecular FormulaC20H28ClN5O3S
Molecular Weight454.00 g/mol
Exact Mass453.16
IUPAC Nametert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C20H28ClN5O3S/c1-20(2,3)29-19(27)26-6-4-24(5-7-26)13-14-12-15-16(30-14)17(23-18(21)22-15)25-8-10-28-11-9-25/h12H,4-11,13H2,1-3H3
InChIKeyFTUGDRKBXMMROC-UHFFFAOYSA-N
XLogP3.23
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-methylpropan-1-ol
CID 57493976
4-[2-chloro-6-[[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 87209439
4-[2-chloro-6-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 57494043
2-[[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]methyl]pyridin-3-ol
CID 140527315
(3R)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]-N-methylpiperidine-3-carboxamide
CID 57494048
ethane;2-methyl-2-[4-[(2-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 143565866
(3S)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]-N-methylpiperidine-3-carboxamide
CID 57494049
4-[2-chloro-6-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 66553795
1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]-4-phenylpiperidin-4-ol
CID 86623539
4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 86619258
4-[2-chloro-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 86623510
(2S)-1-[4-[(2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 86623521

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate (CID 57494058) is tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate?
The InChIKey is FTUGDRKBXMMROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O3S/c1-20(2,3)29-19(27)26-6-4-24(5-7-26)13-14-12-15-16(30-14)17(23-18(21)22-15)25-8-10-28-11-9-25/h12H,4-11,13H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate has a molecular weight of 454.00 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 57494058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).