N-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C18H13ClN4O — CID 162640226

IUPACN-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1ccccc1Oc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C18H13ClN4O/c19-15-3-1-2-4-16(15)24-13-7-5-12(6-8-13)23-18-14-9-10-20-17(14)21-11-22-18/h1-11H,(H2,20,21,22,23)
InChIKeyNHZNMMAEOYALKY-UHFFFAOYSA-N
MW336.78 g/mol
LogP5.15
Rot. Bonds4

About N-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 162640226) has the molecular formula C18H13ClN4O and a molecular weight of 336.78 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID162640226
Molecular FormulaC18H13ClN4O
Molecular Weight336.78 g/mol
Exact Mass336.08
IUPAC NameN-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1ccccc1Oc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C18H13ClN4O/c19-15-3-1-2-4-16(15)24-13-7-5-12(6-8-13)23-18-14-9-10-20-17(14)21-11-22-18/h1-11H,(H2,20,21,22,23)
InChIKeyNHZNMMAEOYALKY-UHFFFAOYSA-N
XLogP5.15
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.78
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-Chloro-N4-[3,5-difluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,4-pyrimidinediamine
CID 11524200
Type II inhibitor, 5
CID 16061468
N-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110875107
N-(4-phenoxyphenyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CID 141025097
N-[4-(4-methoxyphenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162640227
Ttbk1-IN-2
CID 162679313
N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 162667731
3-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-[(4-fluorophenyl)methyl]urea (2)
CID 121225767
[3-Chloro-4-(3-fluoro-benzyloxy)-phenyl]-(1,3,8a,9-tetraaza-fluoren-4-yl)-amine
CID 11524582
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(pyrimidin-2-yl)ethynyl)pyrimidin-4-amine
CID 11561058
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11597061
(4-Benzyloxy-3-chloro-phenyl)-(1,3,8a,9-tetraaza-fluoren-4-yl)-amine
CID 11625514

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 162640226) is N-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Clc1ccccc1Oc1ccc(Nc2ncnc3[nH]ccc23)cc1.
What is the InChIKey of N-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NHZNMMAEOYALKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O/c19-15-3-1-2-4-16(15)24-13-7-5-12(6-8-13)23-18-14-9-10-20-17(14)21-11-22-18/h1-11H,(H2,20,21,22,23).
What are the key properties of N-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 336.78 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 162640226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).