5-amino-4-(3,4-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

C17H17Cl2N5O2S — CID 57396105

IUPAC5-amino-4-(3,4-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC(C)(CO)Nc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C17H17Cl2N5O2S/c1-17(2,6-25)24-16-22-12(7-3-4-8(18)9(19)5-7)10-11(20)13(14(21)26)27-15(10)23-16/h3-5,25H,6,20H2,1-2H3,(H2,21,26)(H,22,23,24)
InChIKeyARZRIEHPHMHNSV-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.53
Rot. Bonds5

About 5-amino-4-(3,4-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-4-(3,4-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 57396105) 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-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-(3,4-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID57396105
Molecular FormulaC17H17Cl2N5O2S
Molecular Weight426.33 g/mol
Exact Mass425.05
IUPAC Name5-amino-4-(3,4-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC(C)(CO)Nc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C17H17Cl2N5O2S/c1-17(2,6-25)24-16-22-12(7-3-4-8(18)9(19)5-7)10-11(20)13(14(21)26)27-15(10)23-16/h3-5,25H,6,20H2,1-2H3,(H2,21,26)(H,22,23,24)
InChIKeyARZRIEHPHMHNSV-UHFFFAOYSA-N
XLogP3.53
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3,4-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-4-(3,4-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 57396105) is 5-amino-4-(3,4-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-4-(3,4-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-4-(3,4-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide is CC(C)(CO)Nc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1.
What is the InChIKey of 5-amino-4-(3,4-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ARZRIEHPHMHNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O2S/c1-17(2,6-25)24-16-22-12(7-3-4-8(18)9(19)5-7)10-11(20)13(14(21)26)27-15(10)23-16/h3-5,25H,6,20H2,1-2H3,(H2,21,26)(H,22,23,24).
What are the key properties of 5-amino-4-(3,4-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-4-(3,4-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 426.33 g/mol, XLogP of 3.53, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3,4-dichlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 57396105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).