4-N-(1-fluoroindazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine

C23H20FN7OS — CID 142265255

IUPAC4-N-(1-fluoroindazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESFn1ncc2cc(Nc3nc(Nc4ccc(N5CCOCC5)cc4)nc4ccsc34)ccc21
InChIInChI=1S/C23H20FN7OS/c24-31-20-6-3-17(13-15(20)14-25-31)26-22-21-19(7-12-33-21)28-23(29-22)27-16-1-4-18(5-2-16)30-8-10-32-11-9-30/h1-7,12-14H,8-11H2,(H2,26,27,28,29)
InChIKeyDEFQVVQGQYOWEC-UHFFFAOYSA-N
MW461.53 g/mol
LogP5.10
Rot. Bonds5

About 4-N-(1-fluoroindazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine

4-N-(1-fluoroindazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 142265255) has the molecular formula C23H20FN7OS and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-N-(1-fluoroindazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-fluoroindazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID142265255
Molecular FormulaC23H20FN7OS
Molecular Weight461.53 g/mol
Exact Mass461.14
IUPAC Name4-N-(1-fluoroindazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESFn1ncc2cc(Nc3nc(Nc4ccc(N5CCOCC5)cc4)nc4ccsc34)ccc21
InChIInChI=1S/C23H20FN7OS/c24-31-20-6-3-17(13-15(20)14-25-31)26-22-21-19(7-12-33-21)28-23(29-22)27-16-1-4-18(5-2-16)30-8-10-32-11-9-30/h1-7,12-14H,8-11H2,(H2,26,27,28,29)
InChIKeyDEFQVVQGQYOWEC-UHFFFAOYSA-N
XLogP5.10
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Pictilisib
CID 17755052
2-(1H-Indazol-4-yl)-6-(4-methyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine
CID 11532472
2-(1H-indazol-4-yl)-4-morpholinothieno[3,2-d]pyrimidine
CID 25023743
(3R,5S)-5-(2-{4-[(1-benzyl-1H-indazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl}ethynyl)pyrrolidin-3-yl morpholine-4-carboxylate
CID 25263257
(3R,5S)-5-{2-[4-({1-[(3-fluorophenyl)methyl]-1H-indazol-5-yl}amino)thieno[3,2-d]pyrimidin-6-yl]ethynyl}pyrrolidin-3-yl morpholine-4-carboxylate
CID 25263258
(3R,5S)-5-{2-[4-({1-[(2,5-difluorophenyl)methyl]-1H-indazol-5-yl}amino)thieno[3,2-d]pyrimidin-6-yl]ethynyl}pyrrolidin-3-yl morpholine-4-carboxylate
CID 25263259
(3R,5S)-5-{2-[4-({1-[1-(3-fluorophenyl)ethyl]-1H-indazol-5-yl}amino)thieno[3,2-d]pyrimidin-6-yl]ethynyl}pyrrolidin-3-yl morpholine-4-carboxylate
CID 25263260
2-(1H-indazol-6-yl)-4-morpholinothieno[3,2-d]pyrimidine
CID 25023744
N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-2-methoxy-N-methylacetamide
CID 11562853
2-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol
CID 11584055
N-{1-[2-(1H-Indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-ylmethyl]-piperidin-4-yl}-N-methyl-methanesulfonamide
CID 11599141
1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine
CID 11677284

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-fluoroindazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-fluoroindazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 142265255) is 4-N-(1-fluoroindazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-fluoroindazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-fluoroindazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is Fn1ncc2cc(Nc3nc(Nc4ccc(N5CCOCC5)cc4)nc4ccsc34)ccc21.
What is the InChIKey of 4-N-(1-fluoroindazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is DEFQVVQGQYOWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7OS/c24-31-20-6-3-17(13-15(20)14-25-31)26-22-21-19(7-12-33-21)28-23(29-22)27-16-1-4-18(5-2-16)30-8-10-32-11-9-30/h1-7,12-14H,8-11H2,(H2,26,27,28,29).
What are the key properties of 4-N-(1-fluoroindazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1-fluoroindazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 461.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-fluoroindazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 142265255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).