2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid

C25H31N5O4S — CID 154956966

IUPAC2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESCC(C)OC(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(CC(N)C(=O)O)cc4)csc23)CC1
InChIInChI=1S/C25H31N5O4S/c1-15(2)34-25(33)30-10-8-18(9-11-30)29(3)23-22-21(27-14-28-23)19(13-35-22)17-6-4-16(5-7-17)12-20(26)24(31)32/h4-7,13-15,18,20H,8-12,26H2,1-3H3,(H,31,32)
InChIKeyMVQUGKLFOQKMME-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.76
Rot. Bonds7

About 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid

2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (PubChem CID 154956966) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
PubChem CID154956966
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESCC(C)OC(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(CC(N)C(=O)O)cc4)csc23)CC1
InChIInChI=1S/C25H31N5O4S/c1-15(2)34-25(33)30-10-8-18(9-11-30)29(3)23-22-21(27-14-28-23)19(13-35-22)17-6-4-16(5-7-17)12-20(26)24(31)32/h4-7,13-15,18,20H,8-12,26H2,1-3H3,(H,31,32)
InChIKeyMVQUGKLFOQKMME-UHFFFAOYSA-N
XLogP3.76
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
CID 154956965
propan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 71471780
propan-2-yl 4-[[7-(4-carbamoyl-3-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 71472645
2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 154957120
(2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
CID 142534243
2-amino-3-[4-[4-[(4-chloro-2-phenylphenyl)methoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 154957186
[4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 71471782
2-amino-3-[4-[4-[(1R)-1-[4-chloro-2-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 154957190
2-amino-3-[4-[4-[1-[4-chloro-2-(3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
CID 154957017
ethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 110496287
cyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone
CID 71472572
2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid
CID 117365060

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (CID 154956966) is 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is CC(C)OC(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(CC(N)C(=O)O)cc4)csc23)CC1.
What is the InChIKey of 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The InChIKey is MVQUGKLFOQKMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-15(2)34-25(33)30-10-8-18(9-11-30)29(3)23-22-21(27-14-28-23)19(13-35-22)17-6-4-16(5-7-17)12-20(26)24(31)32/h4-7,13-15,18,20H,8-12,26H2,1-3H3,(H,31,32).
What are the key properties of 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid has a molecular weight of 497.62 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is sourced from PubChem (CID 154956966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).