9-amino-5-(2,4-dimethoxypyrimidin-5-yl)-2-ethyl-6-fluoropyrrolo[3,4-b]quinolin-1-ol

C19H18FN5O3 — CID 136641035

IUPAC9-amino-5-(2,4-dimethoxypyrimidin-5-yl)-2-ethyl-6-fluoropyrrolo[3,4-b]quinolin-1-ol
SMILESCCn1cc2nc3c(-c4cnc(OC)nc4OC)c(F)ccc3c(N)c2c1O
InChIInChI=1S/C19H18FN5O3/c1-4-25-8-12-14(18(25)26)15(21)9-5-6-11(20)13(16(9)23-12)10-7-22-19(28-3)24-17(10)27-2/h5-8,26H,4,21H2,1-3H3
InChIKeyNBHQPRDUNSDWKP-UHFFFAOYSA-N
MW383.38 g/mol
LogP3.11
Rot. Bonds4

About 9-amino-5-(2,4-dimethoxypyrimidin-5-yl)-2-ethyl-6-fluoropyrrolo[3,4-b]quinolin-1-ol

9-amino-5-(2,4-dimethoxypyrimidin-5-yl)-2-ethyl-6-fluoropyrrolo[3,4-b]quinolin-1-ol (PubChem CID 136641035) has the molecular formula C19H18FN5O3 and a molecular weight of 383.38 g/mol. Its IUPAC name is 9-amino-5-(2,4-dimethoxypyrimidin-5-yl)-2-ethyl-6-fluoropyrrolo[3,4-b]quinolin-1-ol.

Molecular Properties

Compound Name9-amino-5-(2,4-dimethoxypyrimidin-5-yl)-2-ethyl-6-fluoropyrrolo[3,4-b]quinolin-1-ol
PubChem CID136641035
Molecular FormulaC19H18FN5O3
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC Name9-amino-5-(2,4-dimethoxypyrimidin-5-yl)-2-ethyl-6-fluoropyrrolo[3,4-b]quinolin-1-ol
SMILESCCn1cc2nc3c(-c4cnc(OC)nc4OC)c(F)ccc3c(N)c2c1O
InChIInChI=1S/C19H18FN5O3/c1-4-25-8-12-14(18(25)26)15(21)9-5-6-11(20)13(16(9)23-12)10-7-22-19(28-3)24-17(10)27-2/h5-8,26H,4,21H2,1-3H3
InChIKeyNBHQPRDUNSDWKP-UHFFFAOYSA-N
XLogP3.11
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-amino-5-(2,4-dimethoxypyrimidin-5-yl)-2-ethyl-6-fluoropyrrolo[3,4-b]quinolin-1-ol?
The IUPAC name of 9-amino-5-(2,4-dimethoxypyrimidin-5-yl)-2-ethyl-6-fluoropyrrolo[3,4-b]quinolin-1-ol (CID 136641035) is 9-amino-5-(2,4-dimethoxypyrimidin-5-yl)-2-ethyl-6-fluoropyrrolo[3,4-b]quinolin-1-ol.
What is the SMILES notation for 9-amino-5-(2,4-dimethoxypyrimidin-5-yl)-2-ethyl-6-fluoropyrrolo[3,4-b]quinolin-1-ol?
The canonical SMILES for 9-amino-5-(2,4-dimethoxypyrimidin-5-yl)-2-ethyl-6-fluoropyrrolo[3,4-b]quinolin-1-ol is CCn1cc2nc3c(-c4cnc(OC)nc4OC)c(F)ccc3c(N)c2c1O.
What is the InChIKey of 9-amino-5-(2,4-dimethoxypyrimidin-5-yl)-2-ethyl-6-fluoropyrrolo[3,4-b]quinolin-1-ol?
The InChIKey is NBHQPRDUNSDWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3/c1-4-25-8-12-14(18(25)26)15(21)9-5-6-11(20)13(16(9)23-12)10-7-22-19(28-3)24-17(10)27-2/h5-8,26H,4,21H2,1-3H3.
What are the key properties of 9-amino-5-(2,4-dimethoxypyrimidin-5-yl)-2-ethyl-6-fluoropyrrolo[3,4-b]quinolin-1-ol?
9-amino-5-(2,4-dimethoxypyrimidin-5-yl)-2-ethyl-6-fluoropyrrolo[3,4-b]quinolin-1-ol has a molecular weight of 383.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-5-(2,4-dimethoxypyrimidin-5-yl)-2-ethyl-6-fluoropyrrolo[3,4-b]quinolin-1-ol is sourced from PubChem (CID 136641035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).