N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C19H14ClFN4O — CID 56851594

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
InChIInChI=1S/C19H14ClFN4O/c20-15-9-14(25-19-18-16(6-7-22-18)23-11-24-19)4-5-17(15)26-10-12-2-1-3-13(21)8-12/h1-9,11,22H,10H2,(H,23,24,25)
InChIKeyQWAHCSOEUYGXDS-UHFFFAOYSA-N
MW368.80 g/mol
LogP5.07
Rot. Bonds5

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 56851594) has the molecular formula C19H14ClFN4O and a molecular weight of 368.80 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID56851594
Molecular FormulaC19H14ClFN4O
Molecular Weight368.80 g/mol
Exact Mass368.08
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
InChIInChI=1S/C19H14ClFN4O/c20-15-9-14(25-19-18-16(6-7-22-18)23-11-24-19)4-5-17(15)26-10-12-2-1-3-13(21)8-12/h1-9,11,22H,10H2,(H,23,24,25)
InChIKeyQWAHCSOEUYGXDS-UHFFFAOYSA-N
XLogP5.07
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.80
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 56851594) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is QWAHCSOEUYGXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O/c20-15-9-14(25-19-18-16(6-7-22-18)23-11-24-19)4-5-17(15)26-10-12-2-1-3-13(21)8-12/h1-9,11,22H,10H2,(H,23,24,25).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 368.80 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56851594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).