4-(3,4-dichlorophenyl)-5-(methylamino)-2-(piperidin-4-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide

C19H20Cl2N6OS — CID 71176758

IUPAC4-(3,4-dichlorophenyl)-5-(methylamino)-2-(piperidin-4-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCNc1c(C(N)=O)sc2nc(NC3CCNCC3)nc(-c3ccc(Cl)c(Cl)c3)c12
InChIInChI=1S/C19H20Cl2N6OS/c1-23-15-13-14(9-2-3-11(20)12(21)8-9)26-19(25-10-4-6-24-7-5-10)27-18(13)29-16(15)17(22)28/h2-3,8,10,23-24H,4-7H2,1H3,(H2,22,28)(H,25,26,27)
InChIKeyHUUFIXQHNPFHOD-UHFFFAOYSA-N
MW451.38 g/mol
LogP3.97
Rot. Bonds5

About 4-(3,4-dichlorophenyl)-5-(methylamino)-2-(piperidin-4-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide

4-(3,4-dichlorophenyl)-5-(methylamino)-2-(piperidin-4-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 71176758) has the molecular formula C19H20Cl2N6OS and a molecular weight of 451.38 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-5-(methylamino)-2-(piperidin-4-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-5-(methylamino)-2-(piperidin-4-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID71176758
Molecular FormulaC19H20Cl2N6OS
Molecular Weight451.38 g/mol
Exact Mass450.08
IUPAC Name4-(3,4-dichlorophenyl)-5-(methylamino)-2-(piperidin-4-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCNc1c(C(N)=O)sc2nc(NC3CCNCC3)nc(-c3ccc(Cl)c(Cl)c3)c12
InChIInChI=1S/C19H20Cl2N6OS/c1-23-15-13-14(9-2-3-11(20)12(21)8-9)26-19(25-10-4-6-24-7-5-10)27-18(13)29-16(15)17(22)28/h2-3,8,10,23-24H,4-7H2,1H3,(H2,22,28)(H,25,26,27)
InChIKeyHUUFIXQHNPFHOD-UHFFFAOYSA-N
XLogP3.97
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-5-(methylamino)-2-(piperidin-4-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(3,4-dichlorophenyl)-5-(methylamino)-2-(piperidin-4-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide (CID 71176758) is 4-(3,4-dichlorophenyl)-5-(methylamino)-2-(piperidin-4-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-5-(methylamino)-2-(piperidin-4-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(3,4-dichlorophenyl)-5-(methylamino)-2-(piperidin-4-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide is CNc1c(C(N)=O)sc2nc(NC3CCNCC3)nc(-c3ccc(Cl)c(Cl)c3)c12.
What is the InChIKey of 4-(3,4-dichlorophenyl)-5-(methylamino)-2-(piperidin-4-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is HUUFIXQHNPFHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6OS/c1-23-15-13-14(9-2-3-11(20)12(21)8-9)26-19(25-10-4-6-24-7-5-10)27-18(13)29-16(15)17(22)28/h2-3,8,10,23-24H,4-7H2,1H3,(H2,22,28)(H,25,26,27).
What are the key properties of 4-(3,4-dichlorophenyl)-5-(methylamino)-2-(piperidin-4-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
4-(3,4-dichlorophenyl)-5-(methylamino)-2-(piperidin-4-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 451.38 g/mol, XLogP of 3.97, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-5-(methylamino)-2-(piperidin-4-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71176758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).