5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide

C17H17Cl2N5O2S — CID 59647118

IUPAC5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCCCNc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C17H17Cl2N5O2S/c1-26-6-2-5-22-17-23-13(8-3-4-9(18)10(19)7-8)11-12(20)14(15(21)25)27-16(11)24-17/h3-4,7H,2,5-6,20H2,1H3,(H2,21,25)(H,22,23,24)
InChIKeyOHGZOIIOTMBAKZ-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.79
Rot. Bonds7

About 5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59647118) has the molecular formula C17H17Cl2N5O2S and a molecular weight of 426.33 g/mol. Its IUPAC name is 5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID59647118
Molecular FormulaC17H17Cl2N5O2S
Molecular Weight426.33 g/mol
Exact Mass425.05
IUPAC Name5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCCCNc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C17H17Cl2N5O2S/c1-26-6-2-5-22-17-23-13(8-3-4-9(18)10(19)7-8)11-12(20)14(15(21)25)27-16(11)24-17/h3-4,7H,2,5-6,20H2,1H3,(H2,21,25)(H,22,23,24)
InChIKeyOHGZOIIOTMBAKZ-UHFFFAOYSA-N
XLogP3.79
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide
CID 59647340
5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 59647009
5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 69303095
1-[5-amino-4-(3,4-dichlorophenyl)-2-(ethylamino)thieno[2,3-d]pyrimidin-6-yl]propan-1-one
CID 59647170
5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 24738661
5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 59647058
5-amino-2-(butan-2-ylamino)-4-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 143513310
1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 59647364
5-amino-4-(3,4-dichlorophenyl)-2-[(2S,3S)-3-hydroxybutan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide;sulfane
CID 162000436
5-amino-4-(3,4-dichlorophenyl)-2-isocyanothieno[2,3-d]pyrimidine-6-carboxamide
CID 59647023
5-amino-2-cyano-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 69236911
5-amino-4-(3,4-dichlorophenyl)-2-(oxolan-3-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 71131626

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide (CID 59647118) is 5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide is COCCCNc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1.
What is the InChIKey of 5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is OHGZOIIOTMBAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O2S/c1-26-6-2-5-22-17-23-13(8-3-4-9(18)10(19)7-8)11-12(20)14(15(21)25)27-16(11)24-17/h3-4,7H,2,5-6,20H2,1H3,(H2,21,25)(H,22,23,24).
What are the key properties of 5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 426.33 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59647118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).