2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid

C19H18Cl2N4O3S — CID 141177234

IUPAC2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESNc1nc(-c2cc(OCCN3CCCC3)c(Cl)cc2Cl)c2cc(C(=O)O)sc2n1
InChIInChI=1S/C19H18Cl2N4O3S/c20-12-9-13(21)14(28-6-5-25-3-1-2-4-25)7-10(12)16-11-8-15(18(26)27)29-17(11)24-19(22)23-16/h7-9H,1-6H2,(H,26,27)(H2,22,23,24)
InChIKeyXPBGIXWEWKMPIW-UHFFFAOYSA-N
MW453.35 g/mol
LogP4.42
Rot. Bonds6

About 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid

2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 141177234) has the molecular formula C19H18Cl2N4O3S and a molecular weight of 453.35 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID141177234
Molecular FormulaC19H18Cl2N4O3S
Molecular Weight453.35 g/mol
Exact Mass452.05
IUPAC Name2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESNc1nc(-c2cc(OCCN3CCCC3)c(Cl)cc2Cl)c2cc(C(=O)O)sc2n1
InChIInChI=1S/C19H18Cl2N4O3S/c20-12-9-13(21)14(28-6-5-25-3-1-2-4-25)7-10(12)16-11-8-15(18(26)27)29-17(11)24-19(22)23-16/h7-9H,1-6H2,(H,26,27)(H2,22,23,24)
InChIKeyXPBGIXWEWKMPIW-UHFFFAOYSA-N
XLogP4.42
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 11641062
2-amino-4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 70841492
2-amino-4-[2,4-dichloro-5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylpropan-1-amine
CID 143009793
2-amino-4-[2,4-dichloro-5-(oxolan-2-ylmethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 59519270
2-amino-4-[2,4-dichloro-5-(pyridin-2-ylmethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 59519264
2-amino-4-(5-butoxy-2,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carbonitrile
CID 71027184
4-chloro-6-[2,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
CID 46861553
6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxylic acid
CID 169229580
4-[2,4-dichloro-5-[2-[ethyl(methyl)amino]ethoxy]phenyl]-6-(2H-tetrazol-5-yl)thieno[2,3-d]pyrimidin-2-amine;ethane
CID 143167660
2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-(2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide;tris(4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidin-2-amine);4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidine-2,5-diamine
CID 161039920
ethyl 2-amino-4-(2,4-dichloro-6-phenylmethoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 167053836
4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid
CID 82796589

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 141177234) is 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid is Nc1nc(-c2cc(OCCN3CCCC3)c(Cl)cc2Cl)c2cc(C(=O)O)sc2n1.
What is the InChIKey of 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is XPBGIXWEWKMPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O3S/c20-12-9-13(21)14(28-6-5-25-3-1-2-4-25)7-10(12)16-11-8-15(18(26)27)29-17(11)24-19(22)23-16/h7-9H,1-6H2,(H,26,27)(H2,22,23,24).
What are the key properties of 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 453.35 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 141177234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).