N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C28H24FN7S — CID 59380369

IUPACN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(Cn2ncc3cc(Nc4ncnc5sc6cc(N7CCNCC7)ccc6c45)ccc32)c1
InChIInChI=1S/C28H24FN7S/c29-20-3-1-2-18(12-20)16-36-24-7-4-21(13-19(24)15-33-36)34-27-26-23-6-5-22(35-10-8-30-9-11-35)14-25(23)37-28(26)32-17-31-27/h1-7,12-15,17,30H,8-11,16H2,(H,31,32,34)
InChIKeyQXQWAVYVTVETIX-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.53
Rot. Bonds5

About N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 59380369) has the molecular formula C28H24FN7S and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID59380369
Molecular FormulaC28H24FN7S
Molecular Weight509.61 g/mol
Exact Mass509.18
IUPAC NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(Cn2ncc3cc(Nc4ncnc5sc6cc(N7CCNCC7)ccc6c45)ccc32)c1
InChIInChI=1S/C28H24FN7S/c29-20-3-1-2-18(12-20)16-36-24-7-4-21(13-19(24)15-33-36)34-27-26-23-6-5-22(35-10-8-30-9-11-35)14-25(23)37-28(26)32-17-31-27/h1-7,12-15,17,30H,8-11,16H2,(H,31,32,34)
InChIKeyQXQWAVYVTVETIX-UHFFFAOYSA-N
XLogP5.53
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
6-bromo-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]thieno[3,2-c]pyridin-4-amine
CID 87968546
(NZ)-N-[[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylidene]hydroxylamine
CID 59011847
4-[tert-butyl(methyl)amino]-1-[3-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 66877623
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-phenylthieno[3,2-d]pyrimidin-4-amine
CID 102082848
4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methoxypyrimidine-5-carbaldehyde
CID 141400530
(2R)-3-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]propane-1,2-diol
CID 58346590
1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole
CID 117099598
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-2-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 67411544
N-(1-benzylindazol-5-yl)-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 58346647
4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 141400553
(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid
CID 141400540

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 59380369) is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Fc1cccc(Cn2ncc3cc(Nc4ncnc5sc6cc(N7CCNCC7)ccc6c45)ccc32)c1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QXQWAVYVTVETIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7S/c29-20-3-1-2-18(12-20)16-36-24-7-4-21(13-19(24)15-33-36)34-27-26-23-6-5-22(35-10-8-30-9-11-35)14-25(23)37-28(26)32-17-31-27/h1-7,12-15,17,30H,8-11,16H2,(H,31,32,34).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 509.61 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-piperazin-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 59380369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).