tert-butyl N-[4-[3-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutan-2-yl]carbamate

C25H30ClN5O4S — CID 131728570

IUPACtert-butyl N-[4-[3-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutan-2-yl]carbamate
SMILESCC(CC(=O)Nc1cccc(-c2cc3nc(Cl)nc(N4CCOCC4)c3s2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H30ClN5O4S/c1-15(27-24(33)35-25(2,3)4)12-20(32)28-17-7-5-6-16(13-17)19-14-18-21(36-19)22(30-23(26)29-18)31-8-10-34-11-9-31/h5-7,13-15H,8-12H2,1-4H3,(H,27,33)(H,28,32)
InChIKeyTZZUEKGQRFBZBT-UHFFFAOYSA-N
MW532.07 g/mol
LogP5.09
Rot. Bonds6

About tert-butyl N-[4-[3-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-[3-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutan-2-yl]carbamate (PubChem CID 131728570) has the molecular formula C25H30ClN5O4S and a molecular weight of 532.07 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutan-2-yl]carbamate
PubChem CID131728570
Molecular FormulaC25H30ClN5O4S
Molecular Weight532.07 g/mol
Exact Mass531.17
IUPAC Nametert-butyl N-[4-[3-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutan-2-yl]carbamate
SMILESCC(CC(=O)Nc1cccc(-c2cc3nc(Cl)nc(N4CCOCC4)c3s2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H30ClN5O4S/c1-15(27-24(33)35-25(2,3)4)12-20(32)28-17-7-5-6-16(13-17)19-14-18-21(36-19)22(30-23(26)29-18)31-8-10-34-11-9-31/h5-7,13-15H,8-12H2,1-4H3,(H,27,33)(H,28,32)
InChIKeyTZZUEKGQRFBZBT-UHFFFAOYSA-N
XLogP5.09
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.07
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-[3-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

4-(2-chloro-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine
CID 138682176
N-[3-(2-chloro-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)phenyl]acetamide
CID 87669032
tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate
CID 57494058
N-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)propanamide
CID 86618387
(2S)-N-[3-(2-chloro-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)phenyl]-2-hydroxypropanamide
CID 86624248
N-[3-(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]acetamide
CID 86630074
5-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)pyridin-2-amine
CID 86618369
4-[2-chloro-6-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 87689923
ethyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 87268139
2-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-1-methoxypropan-2-ol
CID 86624221
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)ethyl methanesulfonate
CID 86618430

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutan-2-yl]carbamate (CID 131728570) is tert-butyl N-[4-[3-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutan-2-yl]carbamate is CC(CC(=O)Nc1cccc(-c2cc3nc(Cl)nc(N4CCOCC4)c3s2)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[3-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutan-2-yl]carbamate?
The InChIKey is TZZUEKGQRFBZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4S/c1-15(27-24(33)35-25(2,3)4)12-20(32)28-17-7-5-6-16(13-17)19-14-18-21(36-19)22(30-23(26)29-18)31-8-10-34-11-9-31/h5-7,13-15H,8-12H2,1-4H3,(H,27,33)(H,28,32).
What are the key properties of tert-butyl N-[4-[3-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[4-[3-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutan-2-yl]carbamate has a molecular weight of 532.07 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 131728570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).