5-amino-4-(3-chloro-4-fluoroanilino)-N-(6-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide

C19H14ClFN6O2S — CID 24738189

IUPAC5-amino-4-(3-chloro-4-fluoroanilino)-N-(6-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2N)cn1
InChIInChI=1S/C19H14ClFN6O2S/c1-29-13-5-3-10(7-23-13)27-18(28)16-15(22)14-17(24-8-25-19(14)30-16)26-9-2-4-12(21)11(20)6-9/h2-8H,22H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyZYWSPKCESRETTB-UHFFFAOYSA-N
MW444.88 g/mol
LogP4.47
Rot. Bonds5

About 5-amino-4-(3-chloro-4-fluoroanilino)-N-(6-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-4-(3-chloro-4-fluoroanilino)-N-(6-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24738189) has the molecular formula C19H14ClFN6O2S and a molecular weight of 444.88 g/mol. Its IUPAC name is 5-amino-4-(3-chloro-4-fluoroanilino)-N-(6-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-(3-chloro-4-fluoroanilino)-N-(6-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID24738189
Molecular FormulaC19H14ClFN6O2S
Molecular Weight444.88 g/mol
Exact Mass444.06
IUPAC Name5-amino-4-(3-chloro-4-fluoroanilino)-N-(6-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2N)cn1
InChIInChI=1S/C19H14ClFN6O2S/c1-29-13-5-3-10(7-23-13)27-18(28)16-15(22)14-17(24-8-25-19(14)30-16)26-9-2-4-12(21)11(20)6-9/h2-8H,22H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyZYWSPKCESRETTB-UHFFFAOYSA-N
XLogP4.47
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3-chloro-4-fluoroanilino)-N-(6-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-4-(3-chloro-4-fluoroanilino)-N-(6-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 24738189) is 5-amino-4-(3-chloro-4-fluoroanilino)-N-(6-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-4-(3-chloro-4-fluoroanilino)-N-(6-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-4-(3-chloro-4-fluoroanilino)-N-(6-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc(NC(=O)c2sc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2N)cn1.
What is the InChIKey of 5-amino-4-(3-chloro-4-fluoroanilino)-N-(6-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZYWSPKCESRETTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN6O2S/c1-29-13-5-3-10(7-23-13)27-18(28)16-15(22)14-17(24-8-25-19(14)30-16)26-9-2-4-12(21)11(20)6-9/h2-8H,22H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 5-amino-4-(3-chloro-4-fluoroanilino)-N-(6-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-4-(3-chloro-4-fluoroanilino)-N-(6-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 444.88 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-chloro-4-fluoroanilino)-N-(6-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24738189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).