N,N-dimethyl-2-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethanamine

C27H26N4O — CID 145001857

IUPACN,N-dimethyl-2-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethanamine
SMILESCc1ccc(-c2cnn3cc(-c4ccc(OCCN(C)C)cc4)cnc23)c2ccccc12
InChIInChI=1S/C27H26N4O/c1-19-8-13-25(24-7-5-4-6-23(19)24)26-17-29-31-18-21(16-28-27(26)31)20-9-11-22(12-10-20)32-15-14-30(2)3/h4-13,16-18H,14-15H2,1-3H3
InChIKeyNWYVSTGKLGVXSQ-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.47
Rot. Bonds6

About N,N-dimethyl-2-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethanamine

N,N-dimethyl-2-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethanamine (PubChem CID 145001857) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethanamine
PubChem CID145001857
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC NameN,N-dimethyl-2-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethanamine
SMILESCc1ccc(-c2cnn3cc(-c4ccc(OCCN(C)C)cc4)cnc23)c2ccccc12
InChIInChI=1S/C27H26N4O/c1-19-8-13-25(24-7-5-4-6-23(19)24)26-17-29-31-18-21(16-28-27(26)31)20-9-11-22(12-10-20)32-15-14-30(2)3/h4-13,16-18H,14-15H2,1-3H3
InChIKeyNWYVSTGKLGVXSQ-UHFFFAOYSA-N
XLogP5.47
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethanamine (CID 145001857) is N,N-dimethyl-2-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethanamine is Cc1ccc(-c2cnn3cc(-c4ccc(OCCN(C)C)cc4)cnc23)c2ccccc12.
What is the InChIKey of N,N-dimethyl-2-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethanamine?
The InChIKey is NWYVSTGKLGVXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-19-8-13-25(24-7-5-4-6-23(19)24)26-17-29-31-18-21(16-28-27(26)31)20-9-11-22(12-10-20)32-15-14-30(2)3/h4-13,16-18H,14-15H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethanamine?
N,N-dimethyl-2-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethanamine has a molecular weight of 422.53 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethanamine is sourced from PubChem (CID 145001857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).