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

C18H12ClFN4O — CID 56851427

IUPACN-[3-chloro-4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESFc1ccccc1Oc1ccc(Nc2ncnc3cc[nH]c23)cc1Cl
InChIInChI=1S/C18H12ClFN4O/c19-12-9-11(24-18-17-14(7-8-21-17)22-10-23-18)5-6-15(12)25-16-4-2-1-3-13(16)20/h1-10,21H,(H,22,23,24)
InChIKeyXWHJPZMQYNMSOJ-UHFFFAOYSA-N
MW354.77 g/mol
LogP5.29
Rot. Bonds4

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

N-[3-chloro-4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 56851427) has the molecular formula C18H12ClFN4O and a molecular weight of 354.77 g/mol. Its IUPAC name is N-[3-chloro-4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID56851427
Molecular FormulaC18H12ClFN4O
Molecular Weight354.77 g/mol
Exact Mass354.07
IUPAC NameN-[3-chloro-4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESFc1ccccc1Oc1ccc(Nc2ncnc3cc[nH]c23)cc1Cl
InChIInChI=1S/C18H12ClFN4O/c19-12-9-11(24-18-17-14(7-8-21-17)22-10-23-18)5-6-15(12)25-16-4-2-1-3-13(16)20/h1-10,21H,(H,22,23,24)
InChIKeyXWHJPZMQYNMSOJ-UHFFFAOYSA-N
XLogP5.29
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.77
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-(4-((3-chloro-4-(3-(trifluoromethyl)phenoxy)phenyl)amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl)ethoxy)ethan-1-ol
CID 11684629
N-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162640226
Ttbk1-IN-2
CID 162679313
5H-Pyrrolo(3,2-d)pyrimidine-2,4-diamine, N,N'-bis(4-methoxyphenyl)-
CID 5748926
5-{[6-(aminomethyl)-2-pyridinyl]ethynyl}-N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl)-4-pyrimidinamine
CID 11525434
N-[2-(4-{[3-chloro-4-(3-chlorophenoxy)phenyl]amino}-5H-pyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-2-(methylsulfonyl)acetamide
CID 11678194
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-((4-aminopiperidin-1-yl)methyl)pyrrolo[1,2-f][1,2,4]triazin-4-amine
CID 11698674
5-((1,4-diazepan-1-yl)methyl)-N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)pyrrolo[1,2-f][1,2,4]triazin-4-amine
CID 22055262
8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-phenylpurine-2,8-diamine
CID 24810995
8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,8-diamine
CID 24810997
9-ethyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
CID 24810999
N-(2,3-dichlorophenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine
CID 24857278

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 56851427) is N-[3-chloro-4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is Fc1ccccc1Oc1ccc(Nc2ncnc3cc[nH]c23)cc1Cl.
What is the InChIKey of N-[3-chloro-4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is XWHJPZMQYNMSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O/c19-12-9-11(24-18-17-14(7-8-21-17)22-10-23-18)5-6-15(12)25-16-4-2-1-3-13(16)20/h1-10,21H,(H,22,23,24).
What are the key properties of N-[3-chloro-4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
N-[3-chloro-4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 354.77 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56851427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).