7-fluoro-2-methyl-5-[4-(methylamino)-6-piperazin-1-ylquinazolin-2-yl]indazol-6-ol

C21H22FN7O — CID 177078744

IUPAC7-fluoro-2-methyl-5-[4-(methylamino)-6-piperazin-1-ylquinazolin-2-yl]indazol-6-ol
SMILESCNc1nc(-c2cc3cn(C)nc3c(F)c2O)nc2ccc(N3CCNCC3)cc12
InChIInChI=1S/C21H22FN7O/c1-23-20-14-10-13(29-7-5-24-6-8-29)3-4-16(14)25-21(26-20)15-9-12-11-28(2)27-18(12)17(22)19(15)30/h3-4,9-11,24,30H,5-8H2,1-2H3,(H,23,25,26)
InChIKeyDDUPPUJZGTUFEF-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.48
Rot. Bonds3

About 7-fluoro-2-methyl-5-[4-(methylamino)-6-piperazin-1-ylquinazolin-2-yl]indazol-6-ol

7-fluoro-2-methyl-5-[4-(methylamino)-6-piperazin-1-ylquinazolin-2-yl]indazol-6-ol (PubChem CID 177078744) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 7-fluoro-2-methyl-5-[4-(methylamino)-6-piperazin-1-ylquinazolin-2-yl]indazol-6-ol.

Molecular Properties

Compound Name7-fluoro-2-methyl-5-[4-(methylamino)-6-piperazin-1-ylquinazolin-2-yl]indazol-6-ol
PubChem CID177078744
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name7-fluoro-2-methyl-5-[4-(methylamino)-6-piperazin-1-ylquinazolin-2-yl]indazol-6-ol
SMILESCNc1nc(-c2cc3cn(C)nc3c(F)c2O)nc2ccc(N3CCNCC3)cc12
InChIInChI=1S/C21H22FN7O/c1-23-20-14-10-13(29-7-5-24-6-8-29)3-4-16(14)25-21(26-20)15-9-12-11-28(2)27-18(12)17(22)19(15)30/h3-4,9-11,24,30H,5-8H2,1-2H3,(H,23,25,26)
InChIKeyDDUPPUJZGTUFEF-UHFFFAOYSA-N
XLogP2.48
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-5-[4-(methylamino)-6-piperazin-1-ylquinazolin-2-yl]indazol-6-ol?
The IUPAC name of 7-fluoro-2-methyl-5-[4-(methylamino)-6-piperazin-1-ylquinazolin-2-yl]indazol-6-ol (CID 177078744) is 7-fluoro-2-methyl-5-[4-(methylamino)-6-piperazin-1-ylquinazolin-2-yl]indazol-6-ol.
What is the SMILES notation for 7-fluoro-2-methyl-5-[4-(methylamino)-6-piperazin-1-ylquinazolin-2-yl]indazol-6-ol?
The canonical SMILES for 7-fluoro-2-methyl-5-[4-(methylamino)-6-piperazin-1-ylquinazolin-2-yl]indazol-6-ol is CNc1nc(-c2cc3cn(C)nc3c(F)c2O)nc2ccc(N3CCNCC3)cc12.
What is the InChIKey of 7-fluoro-2-methyl-5-[4-(methylamino)-6-piperazin-1-ylquinazolin-2-yl]indazol-6-ol?
The InChIKey is DDUPPUJZGTUFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-23-20-14-10-13(29-7-5-24-6-8-29)3-4-16(14)25-21(26-20)15-9-12-11-28(2)27-18(12)17(22)19(15)30/h3-4,9-11,24,30H,5-8H2,1-2H3,(H,23,25,26).
What are the key properties of 7-fluoro-2-methyl-5-[4-(methylamino)-6-piperazin-1-ylquinazolin-2-yl]indazol-6-ol?
7-fluoro-2-methyl-5-[4-(methylamino)-6-piperazin-1-ylquinazolin-2-yl]indazol-6-ol has a molecular weight of 407.45 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-5-[4-(methylamino)-6-piperazin-1-ylquinazolin-2-yl]indazol-6-ol is sourced from PubChem (CID 177078744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).