6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine

C19H13ClFN5O — CID 22324294

IUPAC6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)n1
InChIInChI=1S/C19H13ClFN5O/c20-17-9-18(26-19(22)25-17)24-12-4-5-16(14(21)8-12)27-15-3-1-2-11-10-23-7-6-13(11)15/h1-10H,(H3,22,24,25,26)
InChIKeyISVXGAAKXWZWCH-UHFFFAOYSA-N
MW381.80 g/mol
LogP4.94
Rot. Bonds4

About 6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine

6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine (PubChem CID 22324294) has the molecular formula C19H13ClFN5O and a molecular weight of 381.80 g/mol. Its IUPAC name is 6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine
PubChem CID22324294
Molecular FormulaC19H13ClFN5O
Molecular Weight381.80 g/mol
Exact Mass381.08
IUPAC Name6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)n1
InChIInChI=1S/C19H13ClFN5O/c20-17-9-18(26-19(22)25-17)24-12-4-5-16(14(21)8-12)27-15-3-1-2-11-10-23-7-6-13(11)15/h1-10H,(H3,22,24,25,26)
InChIKeyISVXGAAKXWZWCH-UHFFFAOYSA-N
XLogP4.94
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.80
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10384316
5-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10406636
7-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10429017
2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[2,3-d]pyrimidine
CID 134611708
6-Ethyl-5-{3-[3-(Isoquinolin-5-Yl)-5-Methoxyphenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 71560296
4-N-[(3-methoxyphenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328088
6-[(3-Fluoro-4-methoxy-anilino)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
CID 472849
5-(3-Aminopropylamino)-7-[3-(trifluoromethoxy)phenyl]-1,6-naphthyridine
CID 10309119
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(pyridin-3-yl)ethynyl)pyrimidin-4-amine
CID 11502887
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(pyrimidin-2-yl)ethynyl)pyrimidin-4-amine
CID 11561058
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(pyridin-2-yl)ethynyl)pyrimidin-4-amine
CID 11597180
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(2-aminopyrimidin-4-yl)ethynyl)pyrimidin-4-amine
CID 11640889

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine (CID 22324294) is 6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine is Nc1nc(Cl)cc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)n1.
What is the InChIKey of 6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is ISVXGAAKXWZWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN5O/c20-17-9-18(26-19(22)25-17)24-12-4-5-16(14(21)8-12)27-15-3-1-2-11-10-23-7-6-13(11)15/h1-10H,(H3,22,24,25,26).
What are the key properties of 6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine?
6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 381.80 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 22324294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).