3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol

C20H21FN8O — CID 143515513

IUPAC3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol
SMILESNc1ccc(Nc2ncc(F)c(N(CCCO)c3cccc4[nH]ncc34)n2)cc1N
InChIInChI=1S/C20H21FN8O/c21-14-11-24-20(26-12-5-6-15(22)16(23)9-12)27-19(14)29(7-2-8-30)18-4-1-3-17-13(18)10-25-28-17/h1,3-6,9-11,30H,2,7-8,22-23H2,(H,25,28)(H,24,26,27)
InChIKeyFYMYGPFHGQGKAO-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.92
Rot. Bonds7

About 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol

3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol (PubChem CID 143515513) has the molecular formula C20H21FN8O and a molecular weight of 408.44 g/mol. Its IUPAC name is 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol
PubChem CID143515513
Molecular FormulaC20H21FN8O
Molecular Weight408.44 g/mol
Exact Mass408.18
IUPAC Name3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol
SMILESNc1ccc(Nc2ncc(F)c(N(CCCO)c3cccc4[nH]ncc34)n2)cc1N
InChIInChI=1S/C20H21FN8O/c21-14-11-24-20(26-12-5-6-15(22)16(23)9-12)27-19(14)29(7-2-8-30)18-4-1-3-17-13(18)10-25-28-17/h1,3-6,9-11,30H,2,7-8,22-23H2,(H,25,28)(H,24,26,27)
InChIKeyFYMYGPFHGQGKAO-UHFFFAOYSA-N
XLogP2.92
TPSA142.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-ethyl-2-N-(2-ethyl-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;fluoromethane
CID 143394959
4-N-[4-[3-amino-2-methanimidoyl-N-(3-methoxypropyl)anilino]-5-fluoropyrimidin-2-yl]benzene-1,2,4-triamine
CID 143515522
2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine
CID 15979351
5-[[5-chloro-4-[ethyl(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one
CID 73228119
4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
CID 24751447
2-[[2-[(4-amino-1H-indazol-6-yl)amino]-8-methylquinazolin-7-yl]amino]ethanol
CID 59615316
2-N,4-N-bis(3-amino-4-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060880
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
6-N-(3-bromo-4-fluorophenyl)-1H-indazole-5,6-diamine
CID 107490964
1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one
CID 158161368
4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine
CID 67277592
2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060532

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol?
The IUPAC name of 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol (CID 143515513) is 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol?
The canonical SMILES for 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol is Nc1ccc(Nc2ncc(F)c(N(CCCO)c3cccc4[nH]ncc34)n2)cc1N.
What is the InChIKey of 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol?
The InChIKey is FYMYGPFHGQGKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN8O/c21-14-11-24-20(26-12-5-6-15(22)16(23)9-12)27-19(14)29(7-2-8-30)18-4-1-3-17-13(18)10-25-28-17/h1,3-6,9-11,30H,2,7-8,22-23H2,(H,25,28)(H,24,26,27).
What are the key properties of 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol?
3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol has a molecular weight of 408.44 g/mol, XLogP of 2.92, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol is sourced from PubChem (CID 143515513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).