N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)quinolin-3-amine

C19H18BrN5O — CID 67035080

IUPACN-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)quinolin-3-amine
SMILESCCOc1nc(Nc2cnc3ccccc3c2)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C19H18BrN5O/c1-3-13-16(20)15-17(23-13)24-19(25-18(15)26-4-2)22-12-9-11-7-5-6-8-14(11)21-10-12/h5-10H,3-4H2,1-2H3,(H2,22,23,24,25)
InChIKeyCCFCEXKWBCSQMF-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.97
Rot. Bonds5

About N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)quinolin-3-amine

N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)quinolin-3-amine (PubChem CID 67035080) has the molecular formula C19H18BrN5O and a molecular weight of 412.29 g/mol. Its IUPAC name is N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)quinolin-3-amine.

Molecular Properties

Compound NameN-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)quinolin-3-amine
PubChem CID67035080
Molecular FormulaC19H18BrN5O
Molecular Weight412.29 g/mol
Exact Mass411.07
IUPAC NameN-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)quinolin-3-amine
SMILESCCOc1nc(Nc2cnc3ccccc3c2)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C19H18BrN5O/c1-3-13-16(20)15-17(23-13)24-19(25-18(15)26-4-2)22-12-9-11-7-5-6-8-14(11)21-10-12/h5-10H,3-4H2,1-2H3,(H2,22,23,24,25)
InChIKeyCCFCEXKWBCSQMF-UHFFFAOYSA-N
XLogP4.97
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)quinolin-3-amine?
The IUPAC name of N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)quinolin-3-amine (CID 67035080) is N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)quinolin-3-amine.
What is the SMILES notation for N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)quinolin-3-amine?
The canonical SMILES for N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)quinolin-3-amine is CCOc1nc(Nc2cnc3ccccc3c2)nc2[nH]c(CC)c(Br)c12.
What is the InChIKey of N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)quinolin-3-amine?
The InChIKey is CCFCEXKWBCSQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O/c1-3-13-16(20)15-17(23-13)24-19(25-18(15)26-4-2)22-12-9-11-7-5-6-8-14(11)21-10-12/h5-10H,3-4H2,1-2H3,(H2,22,23,24,25).
What are the key properties of N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)quinolin-3-amine?
N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)quinolin-3-amine has a molecular weight of 412.29 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)quinolin-3-amine is sourced from PubChem (CID 67035080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).