2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine

C27H28N6 — CID 170390551

IUPAC2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESC=C(C(C)C)N1CCc2cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc2C1
InChIInChI=1S/C27H28N6/c1-18(2)19(3)33-13-11-21-14-22(4-5-23(21)17-33)27-28-12-10-26(32-27)31-25-8-6-20(7-9-25)24-15-29-30-16-24/h4-10,12,14-16,18H,3,11,13,17H2,1-2H3,(H,29,30)(H,28,31,32)
InChIKeyOZMILVNCBFJHKF-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.81
Rot. Bonds6

About 2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine

2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 170390551) has the molecular formula C27H28N6 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID170390551
Molecular FormulaC27H28N6
Molecular Weight436.56 g/mol
Exact Mass436.24
IUPAC Name2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESC=C(C(C)C)N1CCc2cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc2C1
InChIInChI=1S/C27H28N6/c1-18(2)19(3)33-13-11-21-14-22(4-5-23(21)17-33)27-28-12-10-26(32-27)31-25-8-6-20(7-9-25)24-15-29-30-16-24/h4-10,12,14-16,18H,3,11,13,17H2,1-2H3,(H,29,30)(H,28,31,32)
InChIKeyOZMILVNCBFJHKF-UHFFFAOYSA-N
XLogP5.81
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 170390551) is 2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is C=C(C(C)C)N1CCc2cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc2C1.
What is the InChIKey of 2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is OZMILVNCBFJHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6/c1-18(2)19(3)33-13-11-21-14-22(4-5-23(21)17-33)27-28-12-10-26(32-27)31-25-8-6-20(7-9-25)24-15-29-30-16-24/h4-10,12,14-16,18H,3,11,13,17H2,1-2H3,(H,29,30)(H,28,31,32).
What are the key properties of 2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 436.56 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 170390551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).