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

C20H16FN5O — CID 22324303

IUPAC4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)nc(N)n1
InChIInChI=1S/C20H16FN5O/c1-12-9-19(26-20(22)24-12)25-14-5-6-18(16(21)10-14)27-17-4-2-3-13-11-23-8-7-15(13)17/h2-11H,1H3,(H3,22,24,25,26)
InChIKeyMVXLDSJKKFEACP-UHFFFAOYSA-N
MW361.38 g/mol
LogP4.59
Rot. Bonds4

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

4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 22324303) has the molecular formula C20H16FN5O and a molecular weight of 361.38 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine
PubChem CID22324303
Molecular FormulaC20H16FN5O
Molecular Weight361.38 g/mol
Exact Mass361.13
IUPAC Name4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)nc(N)n1
InChIInChI=1S/C20H16FN5O/c1-12-9-19(26-20(22)24-12)25-14-5-6-18(16(21)10-14)27-17-4-2-3-13-11-23-8-7-15(13)17/h2-11H,1H3,(H3,22,24,25,26)
InChIKeyMVXLDSJKKFEACP-UHFFFAOYSA-N
XLogP4.59
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Zotiraciclib
CID 16739650
6-methoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329484
N-(4-Phenoxyphenyl)-4-quinazolinamine
CID 712152
N-(4-methoxyphenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 877998
4-N-(4-methoxyphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328062
6-methoxy-N-phenylquinazolin-4-amine
CID 5328186
4-{[4-(Benzyloxy)phenyl]amino}quinazolin-6-ol
CID 5329481
6-[(2-Benzyloxy-5-methoxy-phenyl)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
CID 6481089
3-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 9976219
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

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine (CID 22324303) is 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine is Cc1cc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)nc(N)n1.
What is the InChIKey of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is MVXLDSJKKFEACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O/c1-12-9-19(26-20(22)24-12)25-14-5-6-18(16(21)10-14)27-17-4-2-3-13-11-23-8-7-15(13)17/h2-11H,1H3,(H3,22,24,25,26).
What are the key properties of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine?
4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 361.38 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 22324303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).