2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpentanoic acid

C21H26N4O2S — CID 122062590

IUPAC2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1nc(CN(C)C)nc2scc(-c3ccccc3)c12)C(=O)O
InChIInChI=1S/C21H26N4O2S/c1-13(2)10-16(21(26)27)22-19-18-15(14-8-6-5-7-9-14)12-28-20(18)24-17(23-19)11-25(3)4/h5-9,12-13,16H,10-11H2,1-4H3,(H,26,27)(H,22,23,24)
InChIKeyUUDTULNWJFWCIU-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.33
Rot. Bonds8

About 2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpentanoic acid

2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpentanoic acid (PubChem CID 122062590) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpentanoic acid
PubChem CID122062590
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1nc(CN(C)C)nc2scc(-c3ccccc3)c12)C(=O)O
InChIInChI=1S/C21H26N4O2S/c1-13(2)10-16(21(26)27)22-19-18-15(14-8-6-5-7-9-14)12-28-20(18)24-17(23-19)11-25(3)4/h5-9,12-13,16H,10-11H2,1-4H3,(H,26,27)(H,22,23,24)
InChIKeyUUDTULNWJFWCIU-UHFFFAOYSA-N
XLogP4.33
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 122058325
4-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid
CID 3151032
2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide
CID 133278807
2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 133278690
N-cyclopent-3-en-1-yl-2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133362238
2-[(dimethylamino)methyl]-N-(2-methylsulfanylethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133278781
methyl 3-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate
CID 133385745
N-[3-[[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 133279040
2-[(dimethylamino)methyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133355718
5-[[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]oxolane-2-carboxamide
CID 133380672
2-[(dimethylamino)methyl]-N-(1-methylpiperidin-4-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133278823
2-[(dimethylamino)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133278793

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpentanoic acid (CID 122062590) is 2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpentanoic acid is CC(C)CC(Nc1nc(CN(C)C)nc2scc(-c3ccccc3)c12)C(=O)O.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpentanoic acid?
The InChIKey is UUDTULNWJFWCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-13(2)10-16(21(26)27)22-19-18-15(14-8-6-5-7-9-14)12-28-20(18)24-17(23-19)11-25(3)4/h5-9,12-13,16H,10-11H2,1-4H3,(H,26,27)(H,22,23,24).
What are the key properties of 2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpentanoic acid?
2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpentanoic acid has a molecular weight of 398.53 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 122062590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).