5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide

C17H17Cl2N5OS — CID 24738659

IUPAC5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCNC(=O)c1sc2nc(NC(C)C)nc(-c3ccc(Cl)c(Cl)c3)c2c1N
InChIInChI=1S/C17H17Cl2N5OS/c1-7(2)22-17-23-13(8-4-5-9(18)10(19)6-8)11-12(20)14(15(25)21-3)26-16(11)24-17/h4-7H,20H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyDVCBWEFHCKPUAM-UHFFFAOYSA-N
MW410.33 g/mol
LogP4.43
Rot. Bonds4

About 5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24738659) has the molecular formula C17H17Cl2N5OS and a molecular weight of 410.33 g/mol. Its IUPAC name is 5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID24738659
Molecular FormulaC17H17Cl2N5OS
Molecular Weight410.33 g/mol
Exact Mass409.05
IUPAC Name5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCNC(=O)c1sc2nc(NC(C)C)nc(-c3ccc(Cl)c(Cl)c3)c2c1N
InChIInChI=1S/C17H17Cl2N5OS/c1-7(2)22-17-23-13(8-4-5-9(18)10(19)6-8)11-12(20)14(15(25)21-3)26-16(11)24-17/h4-7H,20H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyDVCBWEFHCKPUAM-UHFFFAOYSA-N
XLogP4.43
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide (CID 24738659) is 5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide is CNC(=O)c1sc2nc(NC(C)C)nc(-c3ccc(Cl)c(Cl)c3)c2c1N.
What is the InChIKey of 5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is DVCBWEFHCKPUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5OS/c1-7(2)22-17-23-13(8-4-5-9(18)10(19)6-8)11-12(20)14(15(25)21-3)26-16(11)24-17/h4-7H,20H2,1-3H3,(H,21,25)(H,22,23,24).
What are the key properties of 5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 410.33 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(propan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24738659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).